tert-butyl 2-[1-(phenylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylethanoate

Systemtic Name: tert-butyl 2-[1-(phenylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylethanoate Openeye Name: tert-butyl 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate CAS Name: 2-[[1-(phenylmethyl)-5-(trifluoromethyl)-2-benzimidazolyl]thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetate Traditional Name: 2-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]thio]acetic acid tert-butyl ester Formula: C21H21F3N2O2S MolecularWeight: 422.46385

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NC2=C(N1CC3=CC=CC=C3)C=CC(=C2)C(F)(F)F

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NC2=C(N1CC3=CC=CC=C3)C=CC(=C2)C(F)(F)F

InChI

InChI=1S/C21H21F3N2O2S/c1-20(2,3)28-18(27)13-29-19-25-16-11-15(21(22,23)24)9-10-17(16)26(19)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3