6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene

C32H23F5 — CID 139850421

About 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene

6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene (PubChem CID 139850421) has the molecular formula C32H23F5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene
• PubChem CID: 139850421
• Molecular Formula: C32H23F5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.17
• IUPAC Name: 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene
• SMILES: CCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(CC(F)(F)F)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H23F5/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-13-18-29-27(19-24)17-16-26(31(29)34)14-11-25-12-15-28(30(33)20-25)21-32(35,36)37/h5-8,12-13,15-20H,2-4,21H2,1H3
• InChIKey: BFRROJWNMUSKKM-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene?

The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene (CID 139850421) is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene.

What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene?

The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(CC(F)(F)F)c(F)c4)ccc3c2)cc1.

What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene?

The InChIKey is BFRROJWNMUSKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F5/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-13-18-29-27(19-24)17-16-26(31(29)34)14-11-25-12-15-28(30(33)20-25)21-32(35,36)37/h5-8,12-13,15-20H,2-4,21H2,1H3.

What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene?

6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene has a molecular weight of 502.53 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139850421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).