3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C19H18F3N4O2+ MolecularWeight: 391.36703

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC(=C2)C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC(=C2)C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C19H17F3N4O2/c20-19(21,22)16-4-5-17(18(11-16)26(27)28)25-8-6-24(7-9-25)13-15-3-1-2-14(10-15)12-23/h1-5,10-11H,6-9,13H2/p+1