(2-chloranyl-6-fluoranyl-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-chloranyl-6-fluoranyl-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-chloro-6-fluoro-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-chloro-6-fluorophenyl)methyl ester IUPAC Name: (2-chloro-6-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-chloro-6-fluoro-benzyl) ester Formula: C20H20ClFN2O4 MolecularWeight: 406.835203

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=C(C=CC=C3Cl)F)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=C(C=CC=C3Cl)F)[N+](=O)[O-]

InChI

InChI=1S/C20H20ClFN2O4/c21-16-6-5-7-17(22)15(16)13-28-20(25)14-8-9-18(19(12-14)24(26)27)23-10-3-1-2-4-11-23/h5-9,12H,1-4,10-11,13H2