Mrv1652306031606312D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  2  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043011

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(Cl)C=C(C=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)

> <INCHI_KEY>
WXNPZQIRDCDLJD-UHFFFAOYSA-N

> <FORMULA>
C6H4ClF3N2

> <MOLECULAR_WEIGHT>
196.56

> <EXACT_MASS>
196.0015103

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.229663151698805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-5-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.002998123

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.917262252762291

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
39.6935

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-(trifluoromethyl)pyridin-2-amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-chloro-5-trifluoromethyl-2-pyridylamine

> <CAS>
79456-26-1

$$$$