5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine

C27H13F6N — CID 138458308

About 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine

5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine (PubChem CID 138458308) has the molecular formula C27H13F6N and a molecular weight of 465.40 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine.

Molecular Properties

• Compound Name: 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
• PubChem CID: 138458308
• Molecular Formula: C27H13F6N
• Molecular Weight: 465.40 g/mol
• Exact Mass: 465.10
• IUPAC Name: 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
• SMILES: Cc1ccc(C#Cc2ccc(-c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)cc1
• InChI: InChI=1S/C27H13F6N/c1-16-2-4-17(5-3-16)6-7-18-8-9-24(34-15-18)19-12-20-14-22(28)21(10-11-27(31,32)33)26(30)25(20)23(29)13-19/h2-5,8-9,12-15H,1H3
• InChIKey: CXNRXKZDSGPBKQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.40
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine?

The IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine (CID 138458308) is 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine.

What is the SMILES notation for 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine?

The canonical SMILES for 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine is Cc1ccc(C#Cc2ccc(-c3cc(F)c4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)cc1.

What is the InChIKey of 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine?

The InChIKey is CXNRXKZDSGPBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F6N/c1-16-2-4-17(5-3-16)6-7-18-8-9-24(34-15-18)19-12-20-14-22(28)21(10-11-27(31,32)33)26(30)25(20)23(29)13-19/h2-5,8-9,12-15H,1H3.

What are the key properties of 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine?

5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine has a molecular weight of 465.40 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine is sourced from PubChem (CID 138458308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).