3-nitro-4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]benzenecarbonitrile

Systemtic Name: 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]benzenecarbonitrile Openeye Name: 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]benzonitrile CAS Name: 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile IUPAC Name: 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]benzonitrile Traditional Name: 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]benzonitrile Formula: C18H16F3N5O2 MolecularWeight: 391.34715

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16F3N5O2/c19-18(20,21)14-3-5-17(23-12-14)25-7-1-6-24(8-9-25)15-4-2-13(11-22)10-16(15)26(27)28/h2-5,10,12H,1,6-9H2