Mrv0541 08291403462D          

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M  END
> <DATABASE_ID>
T3D4547

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+

> <INCHI_KEY>
HSMVPDGQOIQYSR-KGENOOAVSA-N

> <FORMULA>
C15H15ClF3N3O

> <MOLECULAR_WEIGHT>
345.747

> <EXACT_MASS>
345.085574439

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.912245127704182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5809787689999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.30562430898208

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4547

> <NAME>
Triflumizole

> <CAS>
68694-11-1 and 99387-89-0

> <SYNONYMS>
(E)-4-chloro-alpha-,alpha-,alpha--trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine, 1-[(1E)-1-[[4-chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole; 4-Chloro-N-[(E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Synthetic Compound; Fungicide

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