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

C32H31F5O2 — CID 139875314

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene (PubChem CID 139875314) has the molecular formula C32H31F5O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
• PubChem CID: 139875314
• Molecular Formula: C32H31F5O2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
• SMILES: CCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H31F5O2/c1-2-3-4-5-18-38-27-14-11-23(12-15-27)25-13-16-28-26(20-25)10-9-24(31(28)34)8-6-22-7-17-30(29(33)19-22)39-21-32(35,36)37/h7,9-17,19-20H,2-6,8,18,21H2,1H3
• InChIKey: XWIGPIKEJSTYTJ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	9.47
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 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene?

The IUPAC name of 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene (CID 139875314) is 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene.

What is the SMILES notation for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene?

The canonical SMILES for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene is CCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene?

The InChIKey is XWIGPIKEJSTYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O2/c1-2-3-4-5-18-38-27-14-11-23(12-15-27)25-13-16-28-26(20-25)10-9-24(31(28)34)8-6-22-7-17-30(29(33)19-22)39-21-32(35,36)37/h7,9-17,19-20H,2-6,8,18,21H2,1H3.

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

1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene has a molecular weight of 542.59 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene is sourced from PubChem (CID 139875314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).