Mrv1572004191601092D          

  5  4  0  0  0  0            999 V2000
    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 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
M  END
> <DATABASE_ID>
CHEM004021

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CClF3/c2-1(3,4)5

> <INCHI_KEY>
AFYPFACVUDMOHA-UHFFFAOYSA-N

> <FORMULA>
CClF3

> <MOLECULAR_WEIGHT>
104.46

> <EXACT_MASS>
103.9640622

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.7762815243136965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorotrifluoromethane

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.1338345426666665

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
2.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorotrifluoromethane

> <JCHEM_VEBER_RULE>
1

> <NAME>
CFC-13

> <CAS>
75-72-9

> <SYNONYMS>
Chlorotrifluoromethane; Methane, chlorotrifluoro-

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