[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid

C14H14BFO3 — CID 81332002

IUPAC[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
SMILESCc1ccc(COc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C14H14BFO3/c1-10-2-4-11(5-3-10)9-19-14-7-12(15(17)18)6-13(16)8-14/h2-8,17-18H,9H2,1H3
InChIKeyBWESJWITMXCLGI-UHFFFAOYSA-N
MW260.07 g/mol
LogP1.39
Rot. Bonds4

About [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid

[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid (PubChem CID 81332002) has the molecular formula C14H14BFO3 and a molecular weight of 260.07 g/mol. Its IUPAC name is [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
PubChem CID81332002
Molecular FormulaC14H14BFO3
Molecular Weight260.07 g/mol
Exact Mass260.10
IUPAC Name[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
SMILESCc1ccc(COc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C14H14BFO3/c1-10-2-4-11(5-3-10)9-19-14-7-12(15(17)18)6-13(16)8-14/h2-8,17-18H,9H2,1H3
InChIKeyBWESJWITMXCLGI-UHFFFAOYSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 51.39
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

1-fluoro-3-[(4-fluorophenyl)methoxy]-5-methylbenzene
CID 143178239
[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706767
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
1,3-difluoro-2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]benzene
CID 118908563
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81332077
[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
CID 81332568
3-fluoro-5-[(4-fluorophenyl)methoxy]phenol
CID 146557101
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid (CID 81332002) is [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid is Cc1ccc(COc2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid?
The InChIKey is BWESJWITMXCLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BFO3/c1-10-2-4-11(5-3-10)9-19-14-7-12(15(17)18)6-13(16)8-14/h2-8,17-18H,9H2,1H3.
What are the key properties of [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid?
[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid has a molecular weight of 260.07 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 81332002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).