1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

C33H30F4O — CID 139851030

About 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene

1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139851030) has the molecular formula C33H30F4O and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
• PubChem CID: 139851030
• Molecular Formula: C33H30F4O
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
• SMILES: CCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
• InChI: InChI=1S/C33H30F4O/c1-2-3-4-5-6-24-7-9-25(10-8-24)11-12-27-16-22-31-29(23-27)19-18-28(32(31)34)17-13-26-14-20-30(21-15-26)38-33(35,36)37/h7-10,14-16,18-23H,2-6,11-12H2,1H3
• InChIKey: BKZXVPIBXTWCBM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	9.19
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene (CID 139851030) is 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is CCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1.

What is the InChIKey of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

The InChIKey is BKZXVPIBXTWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4O/c1-2-3-4-5-6-24-7-9-25(10-8-24)11-12-27-16-22-31-29(23-27)19-18-28(32(31)34)17-13-26-14-20-30(21-15-26)38-33(35,36)37/h7-10,14-16,18-23H,2-6,11-12H2,1H3.

What are the key properties of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene?

1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 518.59 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139851030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).