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

C33H32F3N — CID 139871731

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

2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139871731) has the molecular formula C33H32F3N and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139871731
• Molecular Formula: C33H32F3N
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C33H32F3N/c1-2-3-4-5-6-23-7-12-26(31(34)20-23)13-8-24-11-18-30-28(19-24)17-16-27(33(30)36)14-9-25-10-15-29(22-37)32(35)21-25/h7,10-12,15-21H,2-6,8-9,13-14H2,1H3
• InChIKey: QEIKAYJUVSPJGY-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	8.82
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-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139871731) is 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is QEIKAYJUVSPJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N/c1-2-3-4-5-6-23-7-12-26(31(34)20-23)13-8-24-11-18-30-28(19-24)17-16-27(33(30)36)14-9-25-10-15-29(22-37)32(35)21-25/h7,10-12,15-21H,2-6,8-9,13-14H2,1H3.

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

2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 499.62 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139871731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).