Mrv0541 09261217562D          
 
 23 23  0  0  0  0            999 V2000
   14.8704   -9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8704  -10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643  -11.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4166  -10.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4166   -9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643   -8.7229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9535   -8.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920   -8.1414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7105  -11.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0044  -10.7998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7105  -12.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628  -11.6305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5766  -11.2151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.4904  -10.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5766  -12.0459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5766   -9.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2827   -9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9889   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5766   -8.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2827   -8.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6950   -9.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9889   -8.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
M  CHG  4   7   1   9  -1  14   1  16  -1
M  END
> <DATABASE_ID>
T3D3832

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC(C)=C)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

> <INCHI_KEY>
PTFJIKYUEPWBMS-UHFFFAOYSA-N

> <FORMULA>
C13H14F3N3O4

> <MOLECULAR_WEIGHT>
333.2632

> <EXACT_MASS>
333.093640566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.018152110820893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.170525584666667

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5737275595203846

> <JCHEM_POLAR_SURFACE_AREA>
94.87999999999998

> <JCHEM_REFRACTIVITY>
79.30300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethalfluralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3832

> <NAME>
Ethalfluralin

> <CAS>
55283-68-6

> <SYNONYMS>
(2,6-Dinitro-4-(trifluoromethyl)phenyl)ethyl(2-methylprop-2-enyl)amine; Buvilan; Edge; N-Ethyl-a,a,a-trifluoro-N-(2-methylallyl)-2,6-dinitro-p-toluidine; N-Ethyl-N-(2-methyl-2-propen-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline; N-Ethyl-N-(2-methyl-2-propenyl)-2,6-dinitro-4-(trifluoromethyl)aniline; N-Ethyl-N-(2-methylallyl)-2,6-dinitro-4-trifluoromethylaniline; Sonalan; Sonalen

> <TYPES>
Organic Compound; Amine; Organofluoride; Food Toxin; Herbicide; Lachrymator; Synthetic Compound

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