2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C34H54B3BrF2N2O8 — CID 160518246

About 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160518246) has the molecular formula C34H54B3BrF2N2O8 and a molecular weight of 769.15 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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: 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160518246
• Molecular Formula: C34H54B3BrF2N2O8
• Molecular Weight: 769.15 g/mol
• Exact Mass: 768.33
• IUPAC Name: 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F.CC(C)(O)c1ncc(Br)cc1F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/C14H21BFNO3.C12H24B2O4.C8H9BrFNO/c1-12(2,18)11-10(16)7-9(8-17-11)15-19-13(3,4)14(5,6)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,12)7-6(10)3-5(9)4-11-7/h7-8,18H,1-6H3;1-8H3;3-4,12H,1-2H3
• InChIKey: QTXZXVIMQKTZQE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.15
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160518246) is 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F.CC(C)(O)c1ncc(Br)cc1F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is QTXZXVIMQKTZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO3.C12H24B2O4.C8H9BrFNO/c1-12(2,18)11-10(16)7-9(8-17-11)15-19-13(3,4)14(5,6)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8(2,12)7-6(10)3-5(9)4-11-7/h7-8,18H,1-6H3;1-8H3;3-4,12H,1-2H3.

What are the key properties of 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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 769.15 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-fluoro-2-pyridinyl)propan-2-ol;2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol;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 160518246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).