6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene

C32H28F8O — CID 139875377

About 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene

6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139875377) has the molecular formula C32H28F8O and a molecular weight of 580.56 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene
• PubChem CID: 139875377
• Molecular Formula: C32H28F8O
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.20
• IUPAC Name: 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene
• SMILES: CCCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C32H28F8O/c1-2-3-4-5-6-19-13-25(33)29(26(34)14-19)23-11-12-24-22(17-23)10-9-21(30(24)37)8-7-20-15-27(35)31(28(36)16-20)41-18-32(38,39)40/h9-17H,2-8,18H2,1H3
• InChIKey: RPMLIHJIVZVVCL-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	10.05
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-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene?

The IUPAC name of 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene (CID 139875377) is 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene.

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

The canonical SMILES for 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene is CCCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is RPMLIHJIVZVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F8O/c1-2-3-4-5-6-19-13-25(33)29(26(34)14-19)23-11-12-24-22(17-23)10-9-21(30(24)37)8-7-20-15-27(35)31(28(36)16-20)41-18-32(38,39)40/h9-17H,2-8,18H2,1H3.

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

6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 580.56 g/mol, XLogP of 10.05, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139875377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).