4-[[4-(4-chloranyl-2-fluoranyl-phenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-chloranyl-2-fluoranyl-phenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-chloro-2-fluoro-benzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(4-chloro-2-fluorophenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-chloro-2-fluoro-benzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C20H20ClFN3O+ MolecularWeight: 372.843703

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=C(C=C(C=C2)Cl)F)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=C(C=C(C=C2)Cl)F)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H19ClFN3O/c21-17-6-7-18(19(22)12-17)20(26)25-9-1-8-24(10-11-25)14-16-4-2-15(13-23)3-5-16/h2-7,12H,1,8-11,14H2/p+1