7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile

C28H34F3NO — CID 173304534

About 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile

7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 173304534) has the molecular formula C28H34F3NO and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

• Compound Name: 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
• PubChem CID: 173304534
• Molecular Formula: C28H34F3NO
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.26
• IUPAC Name: 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
• SMILES: C=C(C1CCC(CCC=CC=CC#N)CC1)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H34F3NO/c1-21(23-10-8-22(9-11-23)7-5-3-2-4-6-20-32)24-12-14-25(15-13-24)26-16-18-27(19-17-26)33-28(29,30)31/h2-4,6,16-19,22-25H,1,5,7-15H2
• InChIKey: HCADSGXAFSCCNQ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?

The IUPAC name of 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile (CID 173304534) is 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile.

What is the SMILES notation for 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?

The canonical SMILES for 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile is C=C(C1CCC(CCC=CC=CC#N)CC1)C1CCC(c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?

The InChIKey is HCADSGXAFSCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO/c1-21(23-10-8-22(9-11-23)7-5-3-2-4-6-20-32)24-12-14-25(15-13-24)26-16-18-27(19-17-26)33-28(29,30)31/h2-4,6,16-19,22-25H,1,5,7-15H2.

What are the key properties of 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?

7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 457.58 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 173304534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).