Mrv1909 06132017112D          

 11 11  0  0  0  0            999 V2000
    1.1824   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    1.4860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    0.6608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    1.7862    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03610

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

> <INCHI_KEY>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

> <FORMULA>
C7H5F3O

> <MOLECULAR_WEIGHT>
162.1092

> <EXACT_MASS>
162.029249397

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004084995138318834

> <JCHEM_AVERAGE_POLARIZABILITY>
12.232056147628182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)phenol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5475289759999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.387030731676834

> <JCHEM_PKA_STRONGEST_BASIC>
-5.962199777609452

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.0126

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03610

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(trifluoromethyl)phenol

> <SYNONYMS>
4-hydroxybenzotrifluoride; 4-trifluoromethylphenol; α,α,α-trifluoro-p-cresol

$$$$