5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

C12H14BBrF3NO2 — CID 86280335

IUPAC5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(Br)cnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H14BBrF3NO2/c1-10(2)11(3,4)20-13(19-10)8-5-7(14)6-18-9(8)12(15,16)17/h5-6H,1-4H3
InChIKeyCEKKEAGMIFSVSD-UHFFFAOYSA-N
MW351.96 g/mol
LogP3.16
Rot. Bonds1

About 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (PubChem CID 86280335) has the molecular formula C12H14BBrF3NO2 and a molecular weight of 351.96 g/mol. Its IUPAC name is 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
PubChem CID86280335
Molecular FormulaC12H14BBrF3NO2
Molecular Weight351.96 g/mol
Exact Mass351.03
IUPAC Name5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(Br)cnc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C12H14BBrF3NO2/c1-10(2)11(3,4)20-13(19-10)8-5-7(14)6-18-9(8)12(15,16)17/h5-6H,1-4H3
InChIKeyCEKKEAGMIFSVSD-UHFFFAOYSA-N
XLogP3.16
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.96
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine (CID 86280335) is 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is CC1(C)OB(c2cc(Br)cnc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
The InChIKey is CEKKEAGMIFSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BBrF3NO2/c1-10(2)11(3,4)20-13(19-10)8-5-7(14)6-18-9(8)12(15,16)17/h5-6H,1-4H3.
What are the key properties of 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine?
5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine has a molecular weight of 351.96 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 86280335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).