136256
  -OEChem-08311818473D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.7797   -0.7763   -1.0896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    0.9229   -0.0099 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -0.7760    1.0913 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -0.3517    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.2736    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    0.6615    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    0.0045    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.1030    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.0615   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659    1.2882   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    1.2835    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -1.6621   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.6655    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -0.6936   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOWSJJBOQDKOHI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3

> <INCHI_KEY>
ZOWSJJBOQDKOHI-UHFFFAOYSA-N

> <FORMULA>
C4H5F3O2

> <MOLECULAR_WEIGHT>
142.077

> <EXACT_MASS>
142.02416389

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.589546528506744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoroethyl acetate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8776445786666665

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01368383054103

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.862899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$