4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

C26H27F4N — CID 139901585

About 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139901585) has the molecular formula C26H27F4N and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
• PubChem CID: 139901585
• Molecular Formula: C26H27F4N
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.21
• IUPAC Name: 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile
• SMILES: C/C=C/CCc1cc(F)c(C2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C26H27F4N/c1-2-3-4-5-18-14-24(29)26(25(30)15-18)20-10-8-17(9-11-20)6-7-19-12-22(27)21(16-31)23(28)13-19/h2-3,12-15,17,20H,4-11H2,1H3/b3-2+
• InChIKey: YZKSQRVWZRCFSY-NSCUHMNNSA-N
• XLogP: 7.53
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile (CID 139901585) is 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is C/C=C/CCc1cc(F)c(C2CCC(CCc3cc(F)c(C#N)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?

The InChIKey is YZKSQRVWZRCFSY-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H27F4N/c1-2-3-4-5-18-14-24(29)26(25(30)15-18)20-10-8-17(9-11-20)6-7-19-12-22(27)21(16-31)23(28)13-19/h2-3,12-15,17,20H,4-11H2,1H3/b3-2+.

What are the key properties of 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile?

4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 429.50 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).