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

C32H37F4N — CID 18344328

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

4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile (PubChem CID 18344328) has the molecular formula C32H37F4N and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile
• PubChem CID: 18344328
• Molecular Formula: C32H37F4N
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.29
• IUPAC Name: 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile
• SMILES: C/C=C/CCC1CCC(C2CCC(C(F)(F)Cc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)CC2)CC1
• InChI: InChI=1S/C32H37F4N/c1-2-3-4-5-22-6-10-24(11-7-22)25-14-16-28(17-15-25)32(35,36)20-23-8-12-26(13-9-23)27-18-30(33)29(21-37)31(34)19-27/h2-3,8-9,12-13,18-19,22,24-25,28H,4-7,10-11,14-17,20H2,1H3/b3-2+
• InChIKey: KDPZWLNNKCKNAG-NSCUHMNNSA-N
• XLogP: 9.65
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	9.65
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-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile (CID 18344328) is 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile.

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

The canonical SMILES for 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile is C/C=C/CCC1CCC(C2CCC(C(F)(F)Cc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)CC2)CC1.

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

The InChIKey is KDPZWLNNKCKNAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H37F4N/c1-2-3-4-5-22-6-10-24(11-7-22)25-14-16-28(17-15-25)32(35,36)20-23-8-12-26(13-9-23)27-18-30(33)29(21-37)31(34)19-27/h2-3,8-9,12-13,18-19,22,24-25,28H,4-7,10-11,14-17,20H2,1H3/b3-2+.

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

4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile has a molecular weight of 511.65 g/mol, XLogP of 9.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 18344328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).