Mrv1652306031607462D          

 22 23  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012512

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClF3O3/c1-9(20)21-11-3-2-4-12(8-11)22-14-6-5-10(7-13(14)16)15(17,18)19/h2-8H,1H3

> <INCHI_KEY>
KNFRYRRZMRETJX-UHFFFAOYSA-N

> <FORMULA>
C15H10ClF3O3

> <MOLECULAR_WEIGHT>
330.69

> <EXACT_MASS>
330.0270564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.754052516988672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl acetate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.562687131333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73162675259065

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
74.20970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phenol, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, 1-acetate

> <CAS>
50594-77-9

> <SYNONYMS>
3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl acetate

$$$$