2319
  Mrv0541 09261217412D          

 39 39  0  0  1  0            999 V2000
    3.7934   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    2.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <DATABASE_ID>
T3D3796

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1=C(C(N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(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>
SMDHCQAYESWHAE-UHFFFAOYSA-N

> <FORMULA>
C13H16F3N3O4

> <MOLECULAR_WEIGHT>
335.279

> <EXACT_MASS>
335.10929063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77352413418696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.519813504333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1401684761197712

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benefin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3796

> <NAME>
Benfluralin

> <CAS>
1861-40-1

> <SYNONYMS>
Benalan; Benefex; Benefin; Benephin; Benfluraline; Bethrodine; Binnell; Blulan; Bonalan; Carpidor; Flubalex; N-Butyl N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzeneamine; N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline; N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Herbicide; Synthetic Compound

$$$$