3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C30H46B3BrF2N2O6 — CID 160840736

About 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160840736) has the molecular formula C30H46B3BrF2N2O6 and a molecular weight of 681.04 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160840736
• Molecular Formula: C30H46B3BrF2N2O6
• Molecular Weight: 681.04 g/mol
• Exact Mass: 680.28
• IUPAC Name: 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(F)cncc1B1OC(C)(C)C(C)(C)O1.Cc1c(F)cncc1Br
• InChI: InChI=1S/C12H24B2O4.C12H17BFNO2.C6H5BrFN/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-9(6-15-7-10(8)14)13-16-11(2,3)12(4,5)17-13;1-4-5(7)2-9-3-6(4)8/h1-8H3;6-7H,1-5H3;2-3H,1H3
• InChIKey: SHZLOLDKORKQGH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.04
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160840736) is 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(F)cncc1B1OC(C)(C)C(C)(C)O1.Cc1c(F)cncc1Br.

What is the InChIKey of 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SHZLOLDKORKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H17BFNO2.C6H5BrFN/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-9(6-15-7-10(8)14)13-16-11(2,3)12(4,5)17-13;1-4-5(7)2-9-3-6(4)8/h1-8H3;6-7H,1-5H3;2-3H,1H3.

What are the key properties of 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 681.04 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-fluoro-4-methylpyridine;3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160840736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).