Mrv0541 02231216472D          

  6  5  0  0  0  0            999 V2000
    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  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03226

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

> <INCHI_KEY>
RHQDFWAXVIIEBN-UHFFFAOYSA-N

> <FORMULA>
C2H3F3O

> <MOLECULAR_WEIGHT>
100.0398

> <EXACT_MASS>
100.013599333

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.225989439375219e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
5.6062970915468515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoroethan-1-ol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.4365191683333333

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.49132298566903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333495326068365

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.711399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03226

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroethanol

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

$$$$