2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene

C33H32F6O2 — CID 139875320

About 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene (PubChem CID 139875320) has the molecular formula C33H32F6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
• PubChem CID: 139875320
• Molecular Formula: C33H32F6O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
• SMILES: CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C33H32F6O2/c1-2-3-4-5-18-40-27-15-9-22(10-16-27)6-7-23-11-17-28-26(19-23)14-13-25(31(28)36)12-8-24-20-29(34)32(30(35)21-24)41-33(37,38)39/h9-11,13-17,19-21H,2-8,12,18H2,1H3
• InChIKey: DDTLKKQXJHXYDO-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene (CID 139875320) is 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene is CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene?

The InChIKey is DDTLKKQXJHXYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6O2/c1-2-3-4-5-18-40-27-15-9-22(10-16-27)6-7-23-11-17-28-26(19-23)14-13-25(31(28)36)12-8-24-20-29(34)32(30(35)21-24)41-33(37,38)39/h9-11,13-17,19-21H,2-8,12,18H2,1H3.

What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene?

2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene has a molecular weight of 574.61 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139875320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).