3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C30H44B3BrF6N2O6 — CID 159747006

About 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159747006) has the molecular formula C30H44B3BrF6N2O6 and a molecular weight of 756.02 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159747006
• Molecular Formula: C30H44B3BrF6N2O6
• Molecular Weight: 756.02 g/mol
• Exact Mass: 755.26
• IUPAC Name: 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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.CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1.[H][2H]
• InChI: InChI=1S/C12H24B2O4.C12H15BF3NO2.C6H3BrF3N.H2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10;/h1-8H3;5-7H,1-4H3;1-3H;1H/i;;;1+1
• InChIKey: NDDXCSGZQVNTMA-SGNQUONSSA-N
• XLogP: 7.76
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.02
LogP ≤ 5	7.76
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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159747006) is 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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.CC1(C)OB(c2cncc(C(F)(F)F)c2)OC1(C)C.FC(F)(F)c1cncc(Br)c1.[H][2H].

What is the InChIKey of 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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 NDDXCSGZQVNTMA-SGNQUONSSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H15BF3NO2.C6H3BrF3N.H2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2)11(3,4)19-13(18-10)9-5-8(6-17-7-9)12(14,15)16;7-5-1-4(2-11-3-5)6(8,9)10;/h1-8H3;5-7H,1-4H3;1-3H;1H/i;;;1+1.

What are the key properties of 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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 756.02 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(trifluoromethyl)pyridine;deuterium monohydride;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)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 159747006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).