methyl 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylate ethanoate

Systemtic Name: methyl 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylate ethanoate Openeye Name: methyl 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylate acetate CAS Name: 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylic acid methyl ester acetate IUPAC Name: methyl 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylate acetate Traditional Name: 2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-1-ium-4-carboxylic acid methyl ester acetate Formula: C18H15F3N2O4 MolecularWeight: 380.31791

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].COC(=O)C1=C2C(=CC=C1)[NH2+]C(=N2)C3=CC(=CC=C3)C(F)(F)F

Isomeric SMILES

CC(=O)[O-].COC(=O)C1=C2C(=CC=C1)[NH2+]C(=N2)C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C16H11F3N2O2.C2H4O2/c1-23-15(22)11-6-3-7-12-13(11)21-14(20-12)9-4-2-5-10(8-9)16(17,18)19;1-2(3)4/h2-8H,1H3,(H,20,21);1H3,(H,3,4)