2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile

C30H37F2N — CID 58698419

About 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile

2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile (PubChem CID 58698419) has the molecular formula C30H37F2N and a molecular weight of 449.63 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
• PubChem CID: 58698419
• Molecular Formula: C30H37F2N
• Molecular Weight: 449.63 g/mol
• Exact Mass: 449.29
• IUPAC Name: 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
• SMILES: C[C@@H](CC1CCC(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C30H37F2N/c1-21(25-5-3-2-4-6-25)17-24-11-9-22(10-12-24)7-8-23-13-15-26(16-14-23)27-18-29(31)28(20-33)30(32)19-27/h2-6,18-19,21-24,26H,7-17H2,1H3/t21-,22?,23?,24?,26?/m0/s1
• InChIKey: OLPCXAKOCDVEBB-WSHMSRCKSA-N
• XLogP: 8.89
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.63
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile (CID 58698419) is 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile is C[C@@H](CC1CCC(CCC2CCC(c3cc(F)c(C#N)c(F)c3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?

The InChIKey is OLPCXAKOCDVEBB-WSHMSRCKSA-N. The full InChI is InChI=1S/C30H37F2N/c1-21(25-5-3-2-4-6-25)17-24-11-9-22(10-12-24)7-8-23-13-15-26(16-14-23)27-18-29(31)28(20-33)30(32)19-27/h2-6,18-19,21-24,26H,7-17H2,1H3/t21-,22?,23?,24?,26?/m0/s1.

What are the key properties of 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile?

2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile has a molecular weight of 449.63 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 58698419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).