Mrv1572004191602082D          

 23 23  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
    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
    3.0789    6.1579    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
    2.6664    5.4434    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
    4.3164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    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
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007886

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3

> <INCHI_KEY>
MNFMIVVPXOGUMX-UHFFFAOYSA-N

> <FORMULA>
C12H13ClF3N3O4

> <MOLECULAR_WEIGHT>
355.7

> <EXACT_MASS>
355.0546681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.805846466254906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.382926728666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7734430755869113

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.72559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluchloralin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluchloralin

> <CAS>
33245-39-5

> <SYNONYMS>
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

$$$$