2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine

C25H18F5N — CID 138468334

About 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine

2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine (PubChem CID 138468334) has the molecular formula C25H18F5N and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine.

Molecular Properties

• Compound Name: 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine
• PubChem CID: 138468334
• Molecular Formula: C25H18F5N
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.14
• IUPAC Name: 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine
• SMILES: CC1=CCC(c2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)CC1
• InChI: InChI=1S/C25H18F5N/c1-15-2-4-16(5-3-15)18-7-9-23(31-14-18)17-6-8-20-19(12-17)13-22(26)21(24(20)27)10-11-25(28,29)30/h2,6-9,12-14,16H,3-5H2,1H3
• InChIKey: VMNZONXVPFVFJA-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine (CID 138468334) is 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine.

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

The canonical SMILES for 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine is CC1=CCC(c2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)CC1.

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

The InChIKey is VMNZONXVPFVFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N/c1-15-2-4-16(5-3-15)18-7-9-23(31-14-18)17-6-8-20-19(12-17)13-22(26)21(24(20)27)10-11-25(28,29)30/h2,6-9,12-14,16H,3-5H2,1H3.

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

2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine has a molecular weight of 427.42 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-(4-methylcyclohex-3-en-1-yl)pyridine is sourced from PubChem (CID 138468334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).