3-nitro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzenecarbonitrile

Systemtic Name: 3-nitro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzenecarbonitrile Openeye Name: 3-nitro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile CAS Name: 3-nitro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile IUPAC Name: 3-nitro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile Traditional Name: 3-nitro-4-[4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl]benzonitrile Formula: C20H19F3N4O2 MolecularWeight: 404.38567

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-])CC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-])CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H19F3N4O2/c21-20(22,23)17-5-2-15(3-6-17)14-25-8-1-9-26(11-10-25)18-7-4-16(13-24)12-19(18)27(28)29/h2-7,12H,1,8-11,14H2