1.0 2016-06-03 10:38:15 UTC 2026-04-06 05:02:33 UTC N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide SmallMolecule N-{(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)thio]benzamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This organic compound has the formula C20H13F6N3O2S and an average molecular weight of 473.39 g/mol. It has been identified in drinking water and water supply sources. Based on recorded data, the exposure route for this substance is oral. C20H13F6N3O2S 473.39 473.063266823 N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)sulfanyl]benzamide N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)sulfanyl]benzamide 887148-70-1 C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m1/s1 WTERNLDOAPYGJD-GOSISDBHSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-sulfanylbenzoic acids and derivatives Alkyl aryl ethers Alkyl fluorides Alkylarylthioethers Benzamides Benzonitriles Benzoyl derivatives Hydrocarbon derivatives Nitriles Organic oxides Organofluorides Organopnictogen compounds Phenol ethers Phenoxy compounds Secondary carboxylic acid amides Sulfenyl compounds Thiophenol ethers Trifluoromethylbenzenes Trihalomethanes Alkyl aryl ether Alkyl fluoride Alkyl halide Alkylarylthioether Aromatic homomonocyclic compound Aryl thioether Benzamide Benzonitrile Benzoyl Carbonitrile Carboxamide group Carboxylic acid derivative Ether Halomethane Hydrocarbon derivative Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organofluoride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound P-sulfanylbenzoic acid or derivatives Phenol ether Phenoxy compound Secondary carboxylic acid amide Sulfenyl compound Thioether Thiophenol ether Trifluoromethylbenzene Trihalomethane Aromatic homomonocyclic compounds Detected and Not Quantified logp 4.04 ALOGPS logs -5.45 ALOGPS solubility 1.68e-03 g/l ALOGPS logp 5.57 ChemAxon pka_strongest_acidic 14.23 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac N-[(1R)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)sulfanyl]benzamide ChemAxon average_mass 473.39 ChemAxon mono_mass 473.063266823 ChemAxon smiles C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C#N ChemAxon formula C20H13F6N3O2S ChemAxon inchi InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m1/s1 ChemAxon inchikey WTERNLDOAPYGJD-GOSISDBHSA-N ChemAxon polar_surface_area 85.91 ChemAxon refractivity 104.79 ChemAxon polarizability 39.49 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72267ef3c0>