1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium

Systemtic Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium Openeye Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium IUPAC Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium Formula: C12H15F3N3O2+ MolecularWeight: 290.26161

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1C[NH2+]CCN(C1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C12H14F3N3O2/c13-12(14,15)9-2-3-10(11(8-9)18(19)20)17-6-1-4-16-5-7-17/h2-3,8,16H,1,4-7H2/p+1