[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid

C11H14BFO4 — CID 63556693

IUPAC[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COC2CCOC2)c(F)c1
InChIInChI=1S/C11H14BFO4/c13-11-5-9(12(14)15)2-1-8(11)6-17-10-3-4-16-7-10/h1-2,5,10,14-15H,3-4,6-7H2
InChIKeyJITULSMNPWNNNV-UHFFFAOYSA-N
MW240.04 g/mol
LogP-0.19
Rot. Bonds4

About [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid

[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid (PubChem CID 63556693) has the molecular formula C11H14BFO4 and a molecular weight of 240.04 g/mol. Its IUPAC name is [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
PubChem CID63556693
Molecular FormulaC11H14BFO4
Molecular Weight240.04 g/mol
Exact Mass240.10
IUPAC Name[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(COC2CCOC2)c(F)c1
InChIInChI=1S/C11H14BFO4/c13-11-5-9(12(14)15)2-1-8(11)6-17-10-3-4-16-7-10/h1-2,5,10,14-15H,3-4,6-7H2
InChIKeyJITULSMNPWNNNV-UHFFFAOYSA-N
XLogP-0.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 5-0.19
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

3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
[3-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556694
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587
[3-(oxan-4-yloxymethyl)phenyl]boronic acid
CID 53211417
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
CID 146486184
[3-fluoro-4-(oxetan-3-yloxymethyl)phenyl]methanamine
CID 102605734
2-[2-(oxolan-3-yloxymethyl)phenyl]ethanamine
CID 115465001
3-(oxolan-3-yloxymethyl)thiophene-2-carboxylic acid
CID 63641042
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483290

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid (CID 63556693) is [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid is OB(O)c1ccc(COC2CCOC2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid?
The InChIKey is JITULSMNPWNNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO4/c13-11-5-9(12(14)15)2-1-8(11)6-17-10-3-4-16-7-10/h1-2,5,10,14-15H,3-4,6-7H2.
What are the key properties of [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid?
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid has a molecular weight of 240.04 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 63556693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).