1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(2-bromanyl-4,5-dimethoxy-phenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(2-bromo-4,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(2-bromo-4,5-dimethoxy-phenyl)-(3-fluorophenyl)methyl]nipecotic acid Formula: C21H23BrFNO4 MolecularWeight: 452.314023

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=CC(=CC=C2)F)N3CCCC(C3)C(=O)O)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=CC(=CC=C2)F)N3CCCC(C3)C(=O)O)Br)OC

InChI

InChI=1S/C21H23BrFNO4/c1-27-18-10-16(17(22)11-19(18)28-2)20(13-5-3-7-15(23)9-13)24-8-4-6-14(12-24)21(25)26/h3,5,7,9-11,14,20H,4,6,8,12H2,1-2H3,(H,25,26)