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

C32H29F7O2 — CID 139871153

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

6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (PubChem CID 139871153) has the molecular formula C32H29F7O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]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-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• PubChem CID: 139871153
• Molecular Formula: C32H29F7O2
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.21
• IUPAC Name: 6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
• SMILES: COCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C32H29F7O2/c1-40-14-2-3-22-17-27(33)26(28(34)18-22)12-6-20-5-11-25-24(15-20)10-9-23(31(25)36)8-4-21-7-13-30(29(35)16-21)41-19-32(37,38)39/h5,7,9-11,13,15-18H,2-4,6,8,12,14,19H2,1H3
• InChIKey: QAFZNFAPHUCKLG-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	8.49
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-(3-methoxypropyl)phenyl]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-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene (CID 139871153) is 6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]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-(3-methoxypropyl)phenyl]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-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is COCCCc1cc(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-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene?

The InChIKey is QAFZNFAPHUCKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F7O2/c1-40-14-2-3-22-17-27(33)26(28(34)18-22)12-6-20-5-11-25-24(15-20)10-9-23(31(25)36)8-4-21-7-13-30(29(35)16-21)41-19-32(37,38)39/h5,7,9-11,13,15-18H,2-4,6,8,12,14,19H2,1H3.

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

6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene has a molecular weight of 578.57 g/mol, XLogP of 8.49, 12 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-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139871153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).