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

C32H30F3N — CID 139874017

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

2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874017) has the molecular formula C32H30F3N and a molecular weight of 485.59 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874017
• Molecular Formula: C32H30F3N
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H30F3N/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-17-28-27(18-24)16-15-26(32(28)35)14-12-25-19-30(33)29(21-36)31(34)20-25/h6-9,13,15-20H,2-5,10-12,14H2,1H3
• InChIKey: VMAAFRLCVMXHOR-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	8.43
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-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874017) is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(C#N)c(F)c4)ccc3c2)cc1.

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

The InChIKey is VMAAFRLCVMXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-17-28-27(18-24)16-15-26(32(28)35)14-12-25-19-30(33)29(21-36)31(34)20-25/h6-9,13,15-20H,2-5,10-12,14H2,1H3.

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

2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 485.59 g/mol, XLogP of 8.43, 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-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).