Mrv1652306031608222D          

 17 18  0  0  0  0            999 V2000
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -0.0555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.9623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    0.6787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -1.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044559

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CN(C=N1)C1=CC(=CC(N)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3

> <INCHI_KEY>
WWTGXYAJVXKEKL-UHFFFAOYSA-N

> <FORMULA>
C11H10F3N3

> <MOLECULAR_WEIGHT>
241.217

> <EXACT_MASS>
241.082681823

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.74172449682384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.9167030039999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.294931439492899

> <JCHEM_POLAR_SURFACE_AREA>
43.839999999999996

> <JCHEM_REFRACTIVITY>
69.272

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

> <CAS>
641571-11-1

$$$$