(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H16BBrFNO3 — CID 51358216

IUPAC(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)cnc1Br
InChIInChI=1S/C11H16BBrFNO3/c1-10(2,16)11(3,4)18-12(17)8-5-7(14)6-15-9(8)13/h5-6,16-17H,1-4H3
InChIKeyCKCKQPYBWISJQC-UHFFFAOYSA-N
MW319.97 g/mol
LogP1.24
Rot. Bonds4

About (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 51358216) has the molecular formula C11H16BBrFNO3 and a molecular weight of 319.97 g/mol. Its IUPAC name is (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID51358216
Molecular FormulaC11H16BBrFNO3
Molecular Weight319.97 g/mol
Exact Mass319.04
IUPAC Name(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)cnc1Br
InChIInChI=1S/C11H16BBrFNO3/c1-10(2,16)11(3,4)18-12(17)8-5-7(14)6-15-9(8)13/h5-6,16-17H,1-4H3
InChIKeyCKCKQPYBWISJQC-UHFFFAOYSA-N
XLogP1.24
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.97
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 51358216) is (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)cnc1Br.
What is the InChIKey of (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is CKCKQPYBWISJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BBrFNO3/c1-10(2,16)11(3,4)18-12(17)8-5-7(14)6-15-9(8)13/h5-6,16-17H,1-4H3.
What are the key properties of (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 319.97 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 51358216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).