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

C15H24BFO3 — CID 79705840

IUPAC[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid
SMILESCCCCCCC(C)OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H24BFO3/c1-3-4-5-6-7-12(2)20-11-13-8-14(16(18)19)10-15(17)9-13/h8-10,12,18-19H,3-7,11H2,1-2H3
InChIKeyIEPPMDOMNWURIX-UHFFFAOYSA-N
MW282.16 g/mol
LogP2.38
Rot. Bonds9

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

[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid (PubChem CID 79705840) has the molecular formula C15H24BFO3 and a molecular weight of 282.16 g/mol. Its IUPAC name is [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid
PubChem CID79705840
Molecular FormulaC15H24BFO3
Molecular Weight282.16 g/mol
Exact Mass282.18
IUPAC Name[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid
SMILESCCCCCCC(C)OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H24BFO3/c1-3-4-5-6-7-12(2)20-11-13-8-14(16(18)19)10-15(17)9-13/h8-10,12,18-19H,3-7,11H2,1-2H3
InChIKeyIEPPMDOMNWURIX-UHFFFAOYSA-N
XLogP2.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 52.38
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

3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
1-(butan-2-yloxymethyl)-3,5-difluorobenzene
CID 169144381
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167
2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
CID 63457034
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700732
5-(octan-2-yloxymethyl)pyridin-2-amine
CID 55044841
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid (CID 79705840) is [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid is CCCCCCC(C)OCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid?
The InChIKey is IEPPMDOMNWURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFO3/c1-3-4-5-6-7-12(2)20-11-13-8-14(16(18)19)10-15(17)9-13/h8-10,12,18-19H,3-7,11H2,1-2H3.
What are the key properties of [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid?
[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid has a molecular weight of 282.16 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 79705840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).