3-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 3-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C18H18F3N4+ MolecularWeight: 347.35753

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17F3N4/c19-18(20,21)16-4-5-17(23-12-16)25-8-6-24(7-9-25)13-15-3-1-2-14(10-15)11-22/h1-5,10,12H,6-9,13H2/p+1