3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine

C₁₂H₂Cl₅F₃IN — CID 134626966

About 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine

3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (PubChem CID 134626966) has the molecular formula C₁₂H₂Cl₅F₃IN and a molecular weight of 521.32 g/mol. Its IUPAC name is 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
• PubChem CID: 134626966
• Molecular Formula: C₁₂H₂Cl₅F₃IN
• Molecular Weight: 521.32 g/mol
• Exact Mass: 518.76
• IUPAC Name: 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine
• SMILES: FC(F)(F)c1nccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1I
• InChI: InChI=1S/C12H2Cl5F3IN/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)21)12(18,19)20/h1-2H
• InChIKey: FSAKHYZIKYVUIR-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.32
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?

The IUPAC name of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine (CID 134626966) is 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine.

What is the SMILES notation for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?

The canonical SMILES for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is FC(F)(F)c1nccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1I.

What is the InChIKey of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?

The InChIKey is FSAKHYZIKYVUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2Cl5F3IN/c13-5-4(6(14)8(16)9(17)7(5)15)3-1-2-22-11(10(3)21)12(18,19)20/h1-2H.

What are the key properties of 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine?

3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine has a molecular weight of 521.32 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-4-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 134626966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134626966 — identifiers, structure, computed properties (public domain)

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