Mrv1718008311818472D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14629

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14629

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroethyl acetate

> <SYNONYMS>
2,2,2-trifluoroethanol acetate; 2,2,2-trifluoroethyl acetate

$$$$