[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid

C12H18BFO3 — CID 54971119

IUPAC[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
SMILESCC(C)CCOCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H18BFO3/c1-9(2)5-6-17-8-10-3-4-12(14)11(7-10)13(15)16/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyPCNHXIUZEAQJRV-UHFFFAOYSA-N
MW240.08 g/mol
LogP1.07
Rot. Bonds6

About [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid

[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid (PubChem CID 54971119) has the molecular formula C12H18BFO3 and a molecular weight of 240.08 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
PubChem CID54971119
Molecular FormulaC12H18BFO3
Molecular Weight240.08 g/mol
Exact Mass240.13
IUPAC Name[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
SMILESCC(C)CCOCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H18BFO3/c1-9(2)5-6-17-8-10-3-4-12(14)11(7-10)13(15)16/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyPCNHXIUZEAQJRV-UHFFFAOYSA-N
XLogP1.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]boronic acid
CID 112588686
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
CID 91718972
[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
CID 64745968
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
CID 62337685
methyl 2-fluoro-4-(4-methylpentoxymethyl)benzoate
CID 106698337
trimethyl-[4-(3-methylbutoxymethyl)phenyl]silane
CID 103438618
1-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid (CID 54971119) is [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid is CC(C)CCOCc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid?
The InChIKey is PCNHXIUZEAQJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO3/c1-9(2)5-6-17-8-10-3-4-12(14)11(7-10)13(15)16/h3-4,7,9,15-16H,5-6,8H2,1-2H3.
What are the key properties of [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid?
[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid has a molecular weight of 240.08 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 54971119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).