5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

C25H31B2BrF8N2O6 — CID 158679871

About 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158679871) has the molecular formula C25H31B2BrF8N2O6 and a molecular weight of 709.04 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158679871
• Molecular Formula: C25H31B2BrF8N2O6
• Molecular Weight: 709.04 g/mol
• Exact Mass: 708.14
• IUPAC Name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1cc(Br)cnc1C(F)(F)F.OB(O)c1cnc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C13H25BO4.C6H4BF4NO2.C6H2BrF4N/c1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;8-4-1-3(7(13)14)2-12-5(4)6(9,10)11;7-3-1-4(8)5(12-2-3)6(9,10)11/h9H,1-8H3;1-2,13-14H;1-2H
• InChIKey: IEZFEMSEXXMCIM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (CID 158679871) is 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1cc(Br)cnc1C(F)(F)F.OB(O)c1cnc(C(F)(F)F)c(F)c1.

What is the InChIKey of 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IEZFEMSEXXMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO4.C6H4BF4NO2.C6H2BrF4N/c1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;8-4-1-3(7(13)14)2-12-5(4)6(9,10)11;7-3-1-4(8)5(12-2-3)6(9,10)11/h9H,1-8H3;1-2,13-14H;1-2H.

What are the key properties of 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 709.04 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158679871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).