3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid

C13H18BFO5 — CID 56844728

IUPAC3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18BFO5/c1-12(2,18)13(3,4)20-14(19)9-6-5-8(11(16)17)7-10(9)15/h5-7,18-19H,1-4H3,(H,16,17)
InChIKeyWEMGIYOPRAYCAL-UHFFFAOYSA-N
MW284.09 g/mol
LogP0.78
Rot. Bonds5

About 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid

3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid (PubChem CID 56844728) has the molecular formula C13H18BFO5 and a molecular weight of 284.09 g/mol. Its IUPAC name is 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
PubChem CID56844728
Molecular FormulaC13H18BFO5
Molecular Weight284.09 g/mol
Exact Mass284.12
IUPAC Name3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18BFO5/c1-12(2,18)13(3,4)20-14(19)9-6-5-8(11(16)17)7-10(9)15/h5-7,18-19H,1-4H3,(H,16,17)
InChIKeyWEMGIYOPRAYCAL-UHFFFAOYSA-N
XLogP0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid (CID 56844728) is 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid?
The InChIKey is WEMGIYOPRAYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO5/c1-12(2,18)13(3,4)20-14(19)9-6-5-8(11(16)17)7-10(9)15/h5-7,18-19H,1-4H3,(H,16,17).
What are the key properties of 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid?
3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid has a molecular weight of 284.09 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid is sourced from PubChem (CID 56844728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).