[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid

C16H18BFO3 — CID 79700726

IUPAC[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
SMILESCC(C)c1ccc(OCc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H18BFO3/c1-11(2)13-3-5-16(6-4-13)21-10-12-7-14(17(19)20)9-15(18)8-12/h3-9,11,19-20H,10H2,1-2H3
InChIKeyOPXGKYLHDNIWCV-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.21
Rot. Bonds5

About [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid

[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid (PubChem CID 79700726) has the molecular formula C16H18BFO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
PubChem CID79700726
Molecular FormulaC16H18BFO3
Molecular Weight288.13 g/mol
Exact Mass288.13
IUPAC Name[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
SMILESCC(C)c1ccc(OCc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H18BFO3/c1-11(2)13-3-5-16(6-4-13)21-10-12-7-14(17(19)20)9-15(18)8-12/h3-9,11,19-20H,10H2,1-2H3
InChIKeyOPXGKYLHDNIWCV-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-[(3-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700727
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79700723
[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
CID 81332002
[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706767
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706860
1-fluoro-3-[(3-fluorophenyl)methoxy]-5-propan-2-ylbenzene
CID 167222708
[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
CID 79707035
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
(1R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethanol
CID 63364366
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 63549727

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid (CID 79700726) is [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid is CC(C)c1ccc(OCc2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is OPXGKYLHDNIWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFO3/c1-11(2)13-3-5-16(6-4-13)21-10-12-7-14(17(19)20)9-15(18)8-12/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of [3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid?
[3-fluoro-5-[(4-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-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 79700726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).