2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C22H12BCl4F6IN4O2 — CID 159289811

About 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 159289811) has the molecular formula C22H12BCl4F6IN4O2 and a molecular weight of 757.88 g/mol. Its IUPAC name is 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• PubChem CID: 159289811
• Molecular Formula: C22H12BCl4F6IN4O2
• Molecular Weight: 757.88 g/mol
• Exact Mass: 755.88
• IUPAC Name: 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
• SMILES: Clc1cc(I)cc(Cl)n1.FC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)cn1.OB(O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C11H5Cl2F3N2.C6H5BF3NO2.C5H2Cl2IN/c12-9-3-7(4-10(13)18-9)6-1-2-8(17-5-6)11(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-4-1-3(8)2-5(7)9-4/h1-5H;1-3,12-13H;1-2H
• InChIKey: KZYWMAKSAZKWQB-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The IUPAC name of 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 159289811) is 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

What is the SMILES notation for 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The canonical SMILES for 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is Clc1cc(I)cc(Cl)n1.FC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)cn1.OB(O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

The InChIKey is KZYWMAKSAZKWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2.C6H5BF3NO2.C5H2Cl2IN/c12-9-3-7(4-10(13)18-9)6-1-2-8(17-5-6)11(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-4-1-3(8)2-5(7)9-4/h1-5H;1-3,12-13H;1-2H.

What are the key properties of 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?

2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 757.88 g/mol, XLogP of 7.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159289811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).