1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium

Systemtic Name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium Openeye Name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium CAS Name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium IUPAC Name: 1-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-4-ium Traditional Name: 1-[4-nitro-3-(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=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

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

InChI

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