NMPC 1324-Nonadecyltrifluoroacetate (14574253)
 OpenBabel01112406373D

 65 64  0  0  0  0  0  0  0  0999 V2000
    2.1769    1.2965    1.3427 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.1232    1.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.2149    0.1711 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.5729   -1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    2.3584   -0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -5.0459    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -3.8303    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -6.3105    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.5070    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -6.6971    2.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.2853   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -6.9875    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.1918   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -8.1435    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -0.8544   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922   -9.4531    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -0.3650   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -9.9280    3.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.0328   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676  -10.2371    3.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    1.4684   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805  -11.3184    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    2.4943   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462  -12.6445    2.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    2.0628   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    1.0842    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -5.1763    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -4.8771   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -3.9806    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -2.9731    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -7.1240    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -6.1797    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -4.3083    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -2.6265    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -7.5611    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -5.9068    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -4.2136   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -3.0479   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -7.1988    3.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -6.0976    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -2.4960   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.0808   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -8.2636    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -7.8956    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9466    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.1088   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177  -10.2177    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171   -9.3429    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -1.1230    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    0.4668    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795  -10.8106    3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -9.1788    4.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.6318   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.0944   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386  -10.5486    4.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -9.3251    3.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.6104   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.6374   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276  -11.4609    3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939  -10.9940    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    2.3483    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.4776   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288  -12.9868    4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400  -13.4058    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120  -12.5667    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 24  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
14574253

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
317

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACACggBICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
nonadecyl 2,2,2-trifluoroacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid nonadecyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
nonadecyl 2,2,2-trifluoroacetate

>  <PUBCHEM_IUPAC_NAME>
nonadecyl 2,2,2-trifluoroacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonadecyl 2,2,2-tris(fluoranyl)ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid nonadecyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H39F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20(25)21(22,23)24/h2-19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WEKMLKHOURBVLB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
10.5

>  <PUBCHEM_EXACT_MASS>
380.29021497

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H39F3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
380.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.29021497

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
