[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 4-bromanyl-2-fluoranyl-benzoate

Systemtic Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 4-bromanyl-2-fluoranyl-benzoate Openeye Name: [2-[4-(m-tolylmethyl)piperazin-1-yl]-2-oxo-ethyl] 4-bromo-2-fluoro-benzoate CAS Name: 4-bromo-2-fluorobenzoic acid [2-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-bromo-2-fluorobenzoate Traditional Name: 4-bromo-2-fluoro-benzoic acid [2-keto-2-[4-(3-methylbenzyl)piperazino]ethyl] ester Formula: C21H22BrFN2O3 MolecularWeight: 449.313383

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=C(C=C(C=C3)Br)F

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=C(C=C(C=C3)Br)F

InChI

InChI=1S/C21H22BrFN2O3/c1-15-3-2-4-16(11-15)13-24-7-9-25(10-8-24)20(26)14-28-21(27)18-6-5-17(22)12-19(18)23/h2-6,11-12H,7-10,13-14H2,1H3