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

C34H33F7O2 — CID 139874793

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

6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139874793) has the molecular formula C34H33F7O2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139874793
• Molecular Formula: C34H33F7O2
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.24
• IUPAC Name: 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: CCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C34H33F7O2/c1-2-3-4-5-16-42-26-19-29(35)28(30(36)20-26)14-8-22-7-13-27-25(17-22)12-11-24(33(27)38)10-6-23-9-15-32(31(37)18-23)43-21-34(39,40)41/h7,9,11-13,15,17-20H,2-6,8,10,14,16,21H2,1H3
• InChIKey: SCCUJVPZLIIBDP-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	9.87
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 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The IUPAC name of 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139874793) is 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is CCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is SCCUJVPZLIIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F7O2/c1-2-3-4-5-16-42-26-19-29(35)28(30(36)20-26)14-8-22-7-13-27-25(17-22)12-11-24(33(27)38)10-6-23-9-15-32(31(37)18-23)43-21-34(39,40)41/h7,9,11-13,15,17-20H,2-6,8,10,14,16,21H2,1H3.

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

6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 606.62 g/mol, XLogP of 9.87, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).