1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane

C40H59B3Br2F9N3O9Si — CID 157379627

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane (PubChem CID 157379627) has the molecular formula C40H59B3Br2F9N3O9Si and a molecular weight of 1117.24 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane.

Molecular Properties

• Compound Name: 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
• PubChem CID: 157379627
• Molecular Formula: C40H59B3Br2F9N3O9Si
• Molecular Weight: 1117.24 g/mol
• Exact Mass: 1115.25
• IUPAC Name: 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
• SMILES: C.CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(B(O)O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[Si](C)(C)C(F)(F)F
• InChI: InChI=1S/C12H24B2O4.C8H9BF3NO3.C8H7BrF3NO.C7H6BrNO.C4H9F3Si.CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(14,8(10,11)12)5-2-6(9(15)16)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7;/h1-8H3;2-4,14-16H,1H3;2-4,14H,1H3;2-4H,1H3;1-3H3;1H4
• InChIKey: BKSMLIJSDXHNCT-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 173.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.24
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
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 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane?

The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane (CID 157379627) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane.

What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane?

The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane is C.CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(B(O)O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[Si](C)(C)C(F)(F)F.

What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane?

The InChIKey is BKSMLIJSDXHNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C8H9BF3NO3.C8H7BrF3NO.C7H6BrNO.C4H9F3Si.CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(14,8(10,11)12)5-2-6(9(15)16)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7;/h1-8H3;2-4,14-16H,1H3;2-4,14H,1H3;2-4H,1H3;1-3H3;1H4.

What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane?

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane has a molecular weight of 1117.24 g/mol, XLogP of 9.50, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 157379627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).