Mrv0541 02241205472D          

 23 23  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  4  14   1  15  -1  21   1  22  -1
M  END
> <DATABASE_ID>
T3D4548

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
ZSDSQXJSNMTJDA-UHFFFAOYSA-N

> <FORMULA>
C13H16F3N3O4

> <MOLECULAR_WEIGHT>
335.279

> <EXACT_MASS>
335.10929063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.84409118209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.597767234333333

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0108048960657507

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.6549

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tristar

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4548

> <NAME>
Trifluralin

> <CAS>
1582-09-8

> <SYNONYMS>
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine; 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline, alpha-,alpha-,alpha--trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Pollutant; Herbicide; Household Toxin; Synthetic Compound

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