1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

C32H46B3BrF6N2O8 — CID 159207980

About 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (PubChem CID 159207980) has the molecular formula C32H46B3BrF6N2O8 and a molecular weight of 813.05 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
• PubChem CID: 159207980
• Molecular Formula: C32H46B3BrF6N2O8
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.26
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.OC(c1ccc(Br)cn1)C(F)(F)F
• InChI: InChI=1S/C13H17BF3NO3.C12H24B2O4.C7H5BrF3NO/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-2-5(12-3-4)6(13)7(9,10)11/h5-7,10,19H,1-4H3;1-8H3;1-3,6,13H
• InChIKey: KQCWZFNRIYACPI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	6.67
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 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (CID 159207980) is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.

What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.OC(c1ccc(Br)cn1)C(F)(F)F.

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

The InChIKey is KQCWZFNRIYACPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3.C12H24B2O4.C7H5BrF3NO/c1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-1-2-5(12-3-4)6(13)7(9,10)11/h5-7,10,19H,1-4H3;1-8H3;1-3,6,13H.

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

1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol has a molecular weight of 813.05 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is sourced from PubChem (CID 159207980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).