4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C22H28F4N2 — CID 176984654

About 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 176984654) has the molecular formula C22H28F4N2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
• PubChem CID: 176984654
• Molecular Formula: C22H28F4N2
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.22
• IUPAC Name: 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
• SMILES: C=C(/C=C\C(=C)C(C)CCN(C)C1=C(F)C(C(F)(F)F)=C(C#N)CC1)C(C)C
• InChI: InChI=1S/C22H28F4N2/c1-14(2)15(3)7-8-16(4)17(5)11-12-28(6)19-10-9-18(13-27)20(21(19)23)22(24,25)26/h7-8,14,17H,3-4,9-12H2,1-2,5-6H3/b8-7-
• InChIKey: XMYXTCUUYONCSO-FPLPWBNLSA-N
• XLogP: 6.63
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?

The IUPAC name of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 176984654) is 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

What is the SMILES notation for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?

The canonical SMILES for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is C=C(/C=C\C(=C)C(C)CCN(C)C1=C(F)C(C(F)(F)F)=C(C#N)CC1)C(C)C.

What is the InChIKey of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?

The InChIKey is XMYXTCUUYONCSO-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H28F4N2/c1-14(2)15(3)7-8-16(4)17(5)11-12-28(6)19-10-9-18(13-27)20(21(19)23)22(24,25)26/h7-8,14,17H,3-4,9-12H2,1-2,5-6H3/b8-7-.

What are the key properties of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?

4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 176984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).