[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C31H44B3BrF6N2O10 — CID 159839208

About [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159839208) has the molecular formula C31H44B3BrF6N2O10 and a molecular weight of 831.02 g/mol. Its IUPAC name is [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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: [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159839208
• Molecular Formula: C31H44B3BrF6N2O10
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.24
• IUPAC Name: [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.CCOC(=O)c1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C12H24B2O4.C9H9BF3NO4.C9H7BrF3NO2.CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-18-8(15)6-3-5(10(16)17)4-14-7(6)9(11,12)13;1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;/h1-8H3;3-4,16-17H,2H2,1H3;3-4H,2H2,1H3;1H4
• InChIKey: NOLWCUPNYIAZMF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 155.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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 [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159839208) is [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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 [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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 [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(B(O)O)cnc1C(F)(F)F.CCOC(=O)c1cc(Br)cnc1C(F)(F)F.

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

The InChIKey is NOLWCUPNYIAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C9H9BF3NO4.C9H7BrF3NO2.CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-18-8(15)6-3-5(10(16)17)4-14-7(6)9(11,12)13;1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13;/h1-8H3;3-4,16-17H,2H2,1H3;3-4H,2H2,1H3;1H4.

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

[5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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 831.02 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethoxycarbonyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate;methane;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 159839208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).