Mrv1718010261720112D          

  8  7  0  0  0  0            999 V2000
    1.2783   -1.5143    0.0000 H   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
    1.6486   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 Cl  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  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01784

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C([H])(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2

> <INCHI_KEY>
CYXIKYKBLDZZNW-UHFFFAOYSA-N

> <FORMULA>
C2H2ClF3

> <MOLECULAR_WEIGHT>
118.48

> <EXACT_MASS>
117.9797123

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.738551691002373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.791111024333333

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.7624

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-2-chloroethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01784

> <NAME>
chlorotrifluoroethane

> <UNII>
H86O899T9B

$$$$