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

C33H31F7O — CID 139874454

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene (PubChem CID 139874454) has the molecular formula C33H31F7O and a molecular weight of 576.60 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
• PubChem CID: 139874454
• Molecular Formula: C33H31F7O
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
• SMILES: CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C33H31F7O/c1-2-3-4-5-21-6-10-24(28(34)17-21)11-7-22-9-15-27-26(16-22)14-13-25(31(27)37)12-8-23-18-29(35)32(30(36)19-23)41-20-33(38,39)40/h6,9-10,13-19H,2-5,7-8,11-12,20H2,1H3
• InChIKey: OJCGZQRFVGFJDU-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	9.64
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-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene (CID 139874454) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene.

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

The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene is CCCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is OJCGZQRFVGFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F7O/c1-2-3-4-5-21-6-10-24(28(34)17-21)11-7-22-9-15-27-26(16-22)14-13-25(31(27)37)12-8-23-18-29(35)32(30(36)19-23)41-20-33(38,39)40/h6,9-10,13-19H,2-5,7-8,11-12,20H2,1H3.

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

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene has a molecular weight of 576.60 g/mol, XLogP of 9.64, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).