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

C32H31F2N — CID 139874122

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

4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874122) has the molecular formula C32H31F2N and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874122
• Molecular Formula: C32H31F2N
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.24
• IUPAC Name: 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C32H31F2N/c1-2-3-4-5-24-11-14-27(31(33)21-24)15-12-25-13-19-30-29(20-25)18-17-28(32(30)34)16-10-23-6-8-26(22-35)9-7-23/h6-9,11,13-14,17-21H,2-5,10,12,15-16H2,1H3
• InChIKey: GZSIXLBPQOAMQA-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	8.29
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 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874122) is 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.

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

The InChIKey is GZSIXLBPQOAMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N/c1-2-3-4-5-24-11-14-27(31(33)21-24)15-12-25-13-19-30-29(20-25)18-17-28(32(30)34)16-10-23-6-8-26(22-35)9-7-23/h6-9,11,13-14,17-21H,2-5,10,12,15-16H2,1H3.

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

4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 467.60 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).