2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

C32H29F4N — CID 139871188

About 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139871188) has the molecular formula C32H29F4N and a molecular weight of 503.58 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139871188
• Molecular Formula: C32H29F4N
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C32H29F4N/c1-2-3-4-5-21-6-10-24(29(33)17-21)11-7-22-9-15-27-26(16-22)14-13-25(32(27)36)12-8-23-18-30(34)28(20-37)31(35)19-23/h6,9-10,13-19H,2-5,7-8,11-12H2,1H3
• InChIKey: SQOXCYKGCRUGIA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139871188) is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is SQOXCYKGCRUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N/c1-2-3-4-5-21-6-10-24(29(33)17-21)11-7-22-9-15-27-26(16-22)14-13-25(32(27)36)12-8-23-18-30(34)28(20-37)31(35)19-23/h6,9-10,13-19H,2-5,7-8,11-12H2,1H3.

What are the key properties of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 503.58 g/mol, XLogP of 8.57, 10 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-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139871188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).