6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene

C33H32F6O — CID 139871047

About 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene

6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (PubChem CID 139871047) has the molecular formula C33H32F6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139871047
• Molecular Formula: C33H32F6O
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
• SMILES: CCCCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1
• InChI: InChI=1S/C33H32F6O/c1-2-3-4-5-6-24-20-30(34)29(31(35)21-24)18-11-23-10-17-28-26(19-23)14-13-25(32(28)36)12-7-22-8-15-27(16-9-22)40-33(37,38)39/h8-10,13-17,19-21H,2-7,11-12,18H2,1H3
• InChIKey: VUQPTKWRFDXNQD-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	9.85
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 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene (CID 139871047) is 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene.

What is the SMILES notation for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The canonical SMILES for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is CCCCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(F)c1.

What is the InChIKey of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

The InChIKey is VUQPTKWRFDXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6O/c1-2-3-4-5-6-24-20-30(34)29(31(35)21-24)18-11-23-10-17-28-26(19-23)14-13-25(32(28)36)12-7-22-8-15-27(16-9-22)40-33(37,38)39/h8-10,13-17,19-21H,2-7,11-12,18H2,1H3.

What are the key properties of 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene?

6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene has a molecular weight of 558.61 g/mol, XLogP of 9.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).