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

C11H14BBrFNO2 — CID 57415747

IUPAC3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2c(F)cncc2Br)OC1(C)C
InChIInChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)9-7(13)5-15-6-8(9)14/h5-6H,1-4H3
InChIKeyJJPGXHJZITWSAX-UHFFFAOYSA-N
MW301.95 g/mol
LogP2.28
Rot. Bonds1

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

3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 57415747) has the molecular formula C11H14BBrFNO2 and a molecular weight of 301.95 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID57415747
Molecular FormulaC11H14BBrFNO2
Molecular Weight301.95 g/mol
Exact Mass301.03
IUPAC Name3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2c(F)cncc2Br)OC1(C)C
InChIInChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)9-7(13)5-15-6-8(9)14/h5-6H,1-4H3
InChIKeyJJPGXHJZITWSAX-UHFFFAOYSA-N
XLogP2.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.95
LogP ≤ 52.28
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 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 57415747) is 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2c(F)cncc2Br)OC1(C)C.
What is the InChIKey of 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JJPGXHJZITWSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)9-7(13)5-15-6-8(9)14/h5-6H,1-4H3.
What are the key properties of 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 301.95 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 57415747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).