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

C29H23F7O — CID 139856403

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

6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139856403) has the molecular formula C29H23F7O and a molecular weight of 520.49 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

• Compound Name: 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
• PubChem CID: 139856403
• Molecular Formula: C29H23F7O
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
• SMILES: CCCCCc1ccc(-c2cc(F)c(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H23F7O/c1-2-3-4-5-17-6-9-21(23(30)12-17)20-14-24(31)27(25(32)15-20)19-7-10-22-18(13-19)8-11-26(28(22)33)37-16-29(34,35)36/h6-15H,2-5,16H2,1H3
• InChIKey: JZJHEGUCLCMAJC-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	9.40
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-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?

The IUPAC name of 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139856403) is 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

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

The canonical SMILES for 6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCc1ccc(-c2cc(F)c(-c3ccc4c(F)c(OCC(F)(F)F)ccc4c3)c(F)c2)c(F)c1.

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

The InChIKey is JZJHEGUCLCMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7O/c1-2-3-4-5-17-6-9-21(23(30)12-17)20-14-24(31)27(25(32)15-20)19-7-10-22-18(13-19)8-11-26(28(22)33)37-16-29(34,35)36/h6-15H,2-5,16H2,1H3.

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

6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 520.49 g/mol, XLogP of 9.40, 8 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-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139856403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).