[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid

C15H16BFO3 — CID 79706767

IUPAC[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESCc1ccc(C)c(OCc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO3/c1-10-3-4-11(2)15(5-10)20-9-12-6-13(16(18)19)8-14(17)7-12/h3-8,18-19H,9H2,1-2H3
InChIKeyWRWDBRSCHKXHNT-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.70
Rot. Bonds4

About [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid

[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79706767) has the molecular formula C15H16BFO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
PubChem CID79706767
Molecular FormulaC15H16BFO3
Molecular Weight274.10 g/mol
Exact Mass274.12
IUPAC Name[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESCc1ccc(C)c(OCc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO3/c1-10-3-4-11(2)15(5-10)20-9-12-6-13(16(18)19)8-14(17)7-12/h3-8,18-19H,9H2,1-2H3
InChIKeyWRWDBRSCHKXHNT-UHFFFAOYSA-N
XLogP1.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.70
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-[(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-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
[3-fluoro-5-[(3-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700727
(2,5-dimethylphenoxy)methanol;ethane
CID 143103425
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(3-fluorophenyl)acetohydrazide
CID 27568831
(1S)-1-[2-[(3,5-difluorophenyl)methoxy]-5-methylphenyl]ethanol
CID 105404171

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid (CID 79706767) is [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid is Cc1ccc(C)c(OCc2cc(F)cc(B(O)O)c2)c1.
What is the InChIKey of [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is WRWDBRSCHKXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFO3/c1-10-3-4-11(2)15(5-10)20-9-12-6-13(16(18)19)8-14(17)7-12/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid?
[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 274.10 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79706767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).