[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid

C9H12BFO3 — CID 164890904

IUPAC[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid
SMILESCOCc1c(F)ccc(C)c1B(O)O
InChIInChI=1S/C9H12BFO3/c1-6-3-4-8(11)7(5-14-2)9(6)10(12)13/h3-4,12-13H,5H2,1-2H3
InChIKeyYLJDSMKTZYJZQF-UHFFFAOYSA-N
MW198.00 g/mol
LogP-0.04
Rot. Bonds3

About [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid

[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid (PubChem CID 164890904) has the molecular formula C9H12BFO3 and a molecular weight of 198.00 g/mol. Its IUPAC name is [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid
PubChem CID164890904
Molecular FormulaC9H12BFO3
Molecular Weight198.00 g/mol
Exact Mass198.09
IUPAC Name[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid
SMILESCOCc1c(F)ccc(C)c1B(O)O
InChIInChI=1S/C9H12BFO3/c1-6-3-4-8(11)7(5-14-2)9(6)10(12)13/h3-4,12-13H,5H2,1-2H3
InChIKeyYLJDSMKTZYJZQF-UHFFFAOYSA-N
XLogP-0.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.00
LogP ≤ 5-0.04
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 [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid?
The IUPAC name of [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid (CID 164890904) is [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid.
What is the SMILES notation for [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid?
The canonical SMILES for [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid is COCc1c(F)ccc(C)c1B(O)O.
What is the InChIKey of [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid?
The InChIKey is YLJDSMKTZYJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3/c1-6-3-4-8(11)7(5-14-2)9(6)10(12)13/h3-4,12-13H,5H2,1-2H3.
What are the key properties of [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid?
[3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid has a molecular weight of 198.00 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(methoxymethyl)-6-methylphenyl]boronic acid is sourced from PubChem (CID 164890904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).