6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

C33H32F6O — CID 139871404

About 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene

6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (PubChem CID 139871404) has the molecular formula C33H32F6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• PubChem CID: 139871404
• Molecular Formula: C33H32F6O
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• SMILES: CCCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C33H32F6O/c1-2-3-4-5-6-15-40-25-19-28(34)27(29(35)20-25)14-9-21-8-13-26-24(16-21)12-11-23(32(26)38)10-7-22-17-30(36)33(39)31(37)18-22/h8,11-13,16-20H,2-7,9-10,14-15H2,1H3
• InChIKey: RXSVAVJOVGBTRC-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (CID 139871404) is 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

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

The canonical SMILES for 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is CCCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is RXSVAVJOVGBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6O/c1-2-3-4-5-6-15-40-25-19-28(34)27(29(35)20-25)14-9-21-8-13-26-24(16-21)12-11-23(32(26)38)10-7-22-17-30(36)33(39)31(37)18-22/h8,11-13,16-20H,2-7,9-10,14-15H2,1H3.

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

6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene has a molecular weight of 558.61 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139871404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).