[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid

C16H18BFO3 — CID 79700732

IUPAC[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
SMILESCC(C)c1ccccc1OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C16H18BFO3/c1-11(2)15-5-3-4-6-16(15)21-10-12-7-13(17(19)20)9-14(18)8-12/h3-9,11,19-20H,10H2,1-2H3
InChIKeyGPFZRXBXOAWWIE-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.21
Rot. Bonds5

About [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid

[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid (PubChem CID 79700732) has the molecular formula C16H18BFO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
PubChem CID79700732
Molecular FormulaC16H18BFO3
Molecular Weight288.13 g/mol
Exact Mass288.13
IUPAC Name[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
SMILESCC(C)c1ccccc1OCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C16H18BFO3/c1-11(2)15-5-3-4-6-16(15)21-10-12-7-13(17(19)20)9-14(18)8-12/h3-9,11,19-20H,10H2,1-2H3
InChIKeyGPFZRXBXOAWWIE-UHFFFAOYSA-N
XLogP2.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[(2-fluorophenoxy)methyl]phenyl]boronic acid
CID 79706409
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706860
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
[3-fluoro-5-[(3-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700727
[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706767
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
1-iodo-4-[(2-propan-2-ylphenoxy)methyl]benzene
CID 65491120
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 105402653
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79700723
[3-[(2-methylsulfanylphenoxy)methyl]phenyl]boronic acid
CID 63647184
1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627388
1-methoxy-3-[(2-propan-2-ylphenoxy)methyl]benzene
CID 60627362

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid (CID 79700732) is [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid is CC(C)c1ccccc1OCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is GPFZRXBXOAWWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFO3/c1-11(2)15-5-3-4-6-16(15)21-10-12-7-13(17(19)20)9-14(18)8-12/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
[3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 288.13 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 79700732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).