Mrv1652306031607072D          

 15 15  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
    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.5395    2.0625    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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043651

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C(Cl)C(=CC(=C1)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4ClF3N2O2/c8-6-4(12)1-3(7(9,10)11)2-5(6)13(14)15/h1-2H,12H2

> <INCHI_KEY>
DYNANBWWSGPRGV-UHFFFAOYSA-N

> <FORMULA>
C7H4ClF3N2O2

> <MOLECULAR_WEIGHT>
240.57

> <EXACT_MASS>
239.9913396

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.147532879278543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-3-nitro-5-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.5661972093333336

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.365309775794554

> <JCHEM_PKA_STRONGEST_BASIC>
0.20842501080517195

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
48.8616

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-3-nitro-5-(trifluoromethyl)aniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Chloro-3-nitro-5-(trifluoromethyl)aniline

> <CAS>
887267-85-8

$$$$