Mrv1652306031607452D          

 24 24  0  0  0  0            999 V2000
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    6.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    7.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    6.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    7.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011576

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C1=C(C=C(C(Cl)=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClF3N3O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(15,16)17)10(14)12(11)20(23)24/h7H,3-6H2,1-2H3

> <INCHI_KEY>
MYVMMXACRYYJJK-UHFFFAOYSA-N

> <FORMULA>
C13H15ClF3N3O4

> <MOLECULAR_WEIGHT>
369.73

> <EXACT_MASS>
369.0703182

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.877907316697037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.201811910666667

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.04893609667079

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
84.45969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenamine, 3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-

> <CAS>
29091-20-1

$$$$