(5-fluoro-2-methylphenoxy)boronic acid

C7H8BFO3 — CID 142726725

IUPAC(5-fluoro-2-methylphenoxy)boronic acid
SMILESCc1ccc(F)cc1OB(O)O
InChIInChI=1S/C7H8BFO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3
InChIKeyKSDASZRMXLLIGA-UHFFFAOYSA-N
MW169.95 g/mol
LogP0.48
Rot. Bonds2

About (5-fluoro-2-methylphenoxy)boronic acid

(5-fluoro-2-methylphenoxy)boronic acid (PubChem CID 142726725) has the molecular formula C7H8BFO3 and a molecular weight of 169.95 g/mol. Its IUPAC name is (5-fluoro-2-methylphenoxy)boronic acid.

Molecular Properties

Compound Name(5-fluoro-2-methylphenoxy)boronic acid
PubChem CID142726725
Molecular FormulaC7H8BFO3
Molecular Weight169.95 g/mol
Exact Mass170.06
IUPAC Name(5-fluoro-2-methylphenoxy)boronic acid
SMILESCc1ccc(F)cc1OB(O)O
InChIInChI=1S/C7H8BFO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3
InChIKeyKSDASZRMXLLIGA-UHFFFAOYSA-N
XLogP0.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.95
LogP ≤ 50.48
H-Bond Donors ≤ 52
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-fluoro-2-methylphenoxy)boronic acid?
The IUPAC name of (5-fluoro-2-methylphenoxy)boronic acid (CID 142726725) is (5-fluoro-2-methylphenoxy)boronic acid.
What is the SMILES notation for (5-fluoro-2-methylphenoxy)boronic acid?
The canonical SMILES for (5-fluoro-2-methylphenoxy)boronic acid is Cc1ccc(F)cc1OB(O)O.
What is the InChIKey of (5-fluoro-2-methylphenoxy)boronic acid?
The InChIKey is KSDASZRMXLLIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4,10-11H,1H3.
What are the key properties of (5-fluoro-2-methylphenoxy)boronic acid?
(5-fluoro-2-methylphenoxy)boronic acid has a molecular weight of 169.95 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenoxy)boronic acid is sourced from PubChem (CID 142726725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).