4-[[4-[4-(trifluoromethylsulfanyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(trifluoromethylsulfanyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-[4-(trifluoromethylthio)phenyl]methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(trifluoromethylthio)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C20H19F3N3OS+ MolecularWeight: 406.44457

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18F3N3OS/c21-20(22,23)28-18-7-5-17(6-8-18)19(27)26-11-9-25(10-12-26)14-16-3-1-15(13-24)2-4-16/h1-8H,9-12,14H2/p+1