Mrv1718010261719592D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
DBMET01543

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)[CH-]Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HClF3/c3-1-2(4,5)6/h1H/q-1

> <INCHI_KEY>
JUKWCHLDFKRDHO-UHFFFAOYSA-N

> <FORMULA>
C2HClF3

> <MOLECULAR_WEIGHT>
117.48

> <EXACT_MASS>
116.9724358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.40745421423408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.791111024333333

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.6426

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2,2,2-trifluoroethanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01543

> <NAME>
1-chloro-2,2,2-trifluoroethanide

$$$$