[3-(trifluoromethyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [3-(trifluoromethyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [3-(trifluoromethyl)phenyl]methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [3-(trifluoromethyl)phenyl]methyl ester IUPAC Name: [3-(trifluoromethyl)phenyl]methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [3-(trifluoromethyl)benzyl] ester Formula: C21H21F3N2O4 MolecularWeight: 422.39765

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC(=CC=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CC(=CC=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H21F3N2O4/c22-21(23,24)17-7-5-6-15(12-17)14-30-20(27)16-8-9-18(19(13-16)26(28)29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14H2