[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid

C12H16BFO4 — CID 24965209

IUPAC[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(F)cc1COC1CCCCO1
InChIInChI=1S/C12H16BFO4/c14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12/h4-5,7,12,15-16H,1-3,6,8H2
InChIKeyFHFBJUNCKKKUHE-UHFFFAOYSA-N
MW254.07 g/mol
LogP0.55
Rot. Bonds4

About [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid

[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid (PubChem CID 24965209) has the molecular formula C12H16BFO4 and a molecular weight of 254.07 g/mol. Its IUPAC name is [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid
PubChem CID24965209
Molecular FormulaC12H16BFO4
Molecular Weight254.07 g/mol
Exact Mass254.11
IUPAC Name[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(F)cc1COC1CCCCO1
InChIInChI=1S/C12H16BFO4/c14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12/h4-5,7,12,15-16H,1-3,6,8H2
InChIKeyFHFBJUNCKKKUHE-UHFFFAOYSA-N
XLogP0.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Diethoxymethyl)benzene
CID 69884
Mono-o-benzylidinepentaerythritol
CID 17042
2-Phenyl-1,3-dioxane
CID 69874
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
1-(Dimethoxymethyl)-2-fluorobenzene
CID 11426732
5,5-Diethyl-2-phenyl-1,3-dioxane
CID 232219
(Dibutoxymethyl)benzene
CID 219171
2-(3,4,5-Trifluorophenyl)-5-pentyl-1,3-dioxane
CID 15176851
3DotFP
CID 19818189
Benzene, ((1-ethoxyethoxy)methyl)-
CID 6455283
4,6-Dimethyl-2-phenyl-1,3-dioxane
CID 221656
2,5,7,10-Tetraoxaundecane, 6-phenyl-
CID 3085461

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid?
The IUPAC name of [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid (CID 24965209) is [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid?
The canonical SMILES for [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid is OB(O)c1ccc(F)cc1COC1CCCCO1.
What is the InChIKey of [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid?
The InChIKey is FHFBJUNCKKKUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFO4/c14-10-4-5-11(13(15)16)9(7-10)8-18-12-3-1-2-6-17-12/h4-5,7,12,15-16H,1-3,6,8H2.
What are the key properties of [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid?
[4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid has a molecular weight of 254.07 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(oxan-2-yloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 24965209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).