NMPC 1573-Trifluoroacetic acid, pentadecyl ester (536403)
 OpenBabel01112407133D

 53 52  0  0  0  0  0  0  0  0999 V2000
    2.2533   -1.7008   -0.6372 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -1.6004   -0.7843 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    0.1685   -0.2175 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -1.7069    2.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.6566    1.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    2.7698   -2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    3.1701   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    2.9632   -2.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    2.4146   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    4.3982   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.8938   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    5.4219   -3.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.4232   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    5.2308   -5.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.6469    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    5.4044   -5.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -0.4943    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    6.7678   -5.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.7979    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    7.9207   -5.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -1.5553    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -1.1811   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    3.3467   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.7234   -2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    4.2460   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    3.0133   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    2.6601   -4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    2.2813   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.6727   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    2.7646    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    4.4440   -2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    4.6767   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.5404   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.4220    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    6.4285   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895    5.3756   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    0.9267   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -0.6319   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    5.9361   -5.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670    4.2372   -5.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.5864    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    0.7679    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    5.2515   -6.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    4.6177   -5.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.6578    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.1856    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165    6.7898   -5.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    6.9095   -4.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -2.1406    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -2.5851    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    7.8024   -6.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    8.8705   -5.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    7.9859   -5.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
536403

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
265

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAACACggBICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecyl 2,2,2-trifluoroacetate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentadecyl 2,2,2-trifluoroacetate

>  <PUBCHEM_IUPAC_NAME>
pentadecyl 2,2,2-trifluoroacetate

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16(21)17(18,19)20/h2-15H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WXLYYNRKQJZZGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
8.3

>  <PUBCHEM_EXACT_MASS>
324.22761471

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H31F3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.22761471

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
