Mrv1572004191601102D          

  8  7  0  0  0  0            999 V2000
    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   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004058

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8

> <INCHI_KEY>
BOSAWIQFTJIYIS-UHFFFAOYSA-N

> <FORMULA>
C2Cl3F3

> <MOLECULAR_WEIGHT>
187.37

> <EXACT_MASS>
185.9017676

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.686581806148917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloro-2,2,2-trifluoroethane

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.7017772043333332

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.3736

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlorotrifluoroethane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cumene hydroperoxide

> <CAS>
80-15-9

> <SYNONYMS>
1,1,1-Trichloro-2,2,2-trifluoroethane; a,a-dimethylbenzyl hydroperoxide; Hydroperoxide, 1-methyl-1-phenylethyl-; trichlorotrifluoroethane

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