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

C30H31F2N — CID 58699182

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

2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile (PubChem CID 58699182) has the molecular formula C30H31F2N and a molecular weight of 443.58 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
• PubChem CID: 58699182
• Molecular Formula: C30H31F2N
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.24
• IUPAC Name: 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
• SMILES: C[C@@H](CC1CCC(c2ccc(CCc3cc(F)c(C#N)c(F)c3)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C30H31F2N/c1-21(25-5-3-2-4-6-25)17-23-11-15-27(16-12-23)26-13-9-22(10-14-26)7-8-24-18-29(31)28(20-33)30(32)19-24/h2-6,9-10,13-14,18-19,21,23,27H,7-8,11-12,15-17H2,1H3/t21-,23?,27?/m0/s1
• InChIKey: KWVDNFWCARNKET-YDOZCGBKSA-N
• XLogP: 8.09
• 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	443.58
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile (CID 58699182) is 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile.

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

The canonical SMILES for 2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile is C[C@@H](CC1CCC(c2ccc(CCc3cc(F)c(C#N)c(F)c3)cc2)CC1)c1ccccc1.

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

The InChIKey is KWVDNFWCARNKET-YDOZCGBKSA-N. The full InChI is InChI=1S/C30H31F2N/c1-21(25-5-3-2-4-6-25)17-23-11-15-27(16-12-23)26-13-9-22(10-14-26)7-8-24-18-29(31)28(20-33)30(32)19-24/h2-6,9-10,13-14,18-19,21,23,27H,7-8,11-12,15-17H2,1H3/t21-,23?,27?/m0/s1.

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

2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile has a molecular weight of 443.58 g/mol, XLogP of 8.09, 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-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 58699182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).