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

C28H22F6O — CID 139875545

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

6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (PubChem CID 139875545) has the molecular formula C28H22F6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• PubChem CID: 139875545
• Molecular Formula: C28H22F6O
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.16
• IUPAC Name: 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
• SMILES: COCCCc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C28H22F6O/c1-35-10-2-3-16-11-22(29)26(23(30)12-16)20-8-9-21-19(15-20)7-6-18(27(21)33)5-4-17-13-24(31)28(34)25(32)14-17/h6-9,11-15H,2-5,10H2,1H3
• InChIKey: NLKQCJIOTZZCFV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	7.71
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-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene?

The IUPAC name of 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene (CID 139875545) is 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene.

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

The canonical SMILES for 6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is COCCCc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)c(F)c1.

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

The InChIKey is NLKQCJIOTZZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6O/c1-35-10-2-3-16-11-22(29)26(23(30)12-16)20-8-9-21-19(15-20)7-6-18(27(21)33)5-4-17-13-24(31)28(34)25(32)14-17/h6-9,11-15H,2-5,10H2,1H3.

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

6-[2,6-difluoro-4-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene has a molecular weight of 488.47 g/mol, XLogP of 7.71, 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-(3-methoxypropyl)phenyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene is sourced from PubChem (CID 139875545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).