Mrv1652306031607462D          

 21 22  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013254

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8ClF3O3/c15-11-7-9(14(16,17)18)4-5-12(11)21-10-3-1-2-8(6-10)13(19)20/h1-7H,(H,19,20)

> <INCHI_KEY>
ONKRUAQFUNKYAX-UHFFFAOYSA-N

> <FORMULA>
C14H8ClF3O3

> <MOLECULAR_WEIGHT>
316.66

> <EXACT_MASS>
316.0114063

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12551528457364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.613009065

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.823153652856208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7303926152504006

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
70.33350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-

> <CAS>
63734-62-3

> <SYNONYMS>
3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid

$$$$