Mrv0541 08291403422D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
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   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4510

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

> <INCHI_KEY>
PWNAWOCHVWERAR-UHFFFAOYSA-N

> <FORMULA>
C16H12ClF4N3O4

> <MOLECULAR_WEIGHT>
421.731

> <EXACT_MASS>
421.045246414

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81535759975806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.667134219666667

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231595269405366

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
95.49210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumetralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4510

> <NAME>
Flumetralin

> <CAS>
62924-70-3

> <SYNONYMS>
2-chloro-n-(2,6-dinitro-4-(trifluoromethyl)phenyl)-n-ethyl-6-fluorobenzeneme, 2-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-ethyl-6-fluorobenzenemethanamine; N-(2-chloro-6-fluorobenzyl)-N-ethyl-alpha-,alpha-,alpha--trifluoro-2,6-dinitro-p-toluidine

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

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