Mrv0541 04251301022D          

 23 24  0  0  0  0            999 V2000
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 14 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3852

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC1=CC=CC(NC(=O)C2=CC=CC=C2C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

> <INCHI_KEY>
PTCGDEVVHUXTMP-UHFFFAOYSA-N

> <FORMULA>
C17H16F3NO2

> <MOLECULAR_WEIGHT>
323.3096

> <EXACT_MASS>
323.113313376

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39157063588258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.558690817

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.19740589321139

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8601890043740075

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
83.19580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flutolanil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3852

> <NAME>
Flutolanil

> <CAS>
66332-96-5

> <SYNONYMS>
Folistar; Moncut; N-(3-Isopropoxyphenyl)-2-(trifluoromethyl)benzamide; N-[3-(Propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide; N1-(3-Isopropoxyphenyl)-2-(trifluoromethyl)benzamide; o-Trifluoromethyl-m'-isopropoxybenzoic anilide; Prostar

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Synthetic Compound; Fungicide

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