[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid

C14H13BF2O4 — CID 65327596

IUPAC[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cc(F)ccc2F)c1
InChIInChI=1S/C14H13BF2O4/c1-20-11-3-4-12(15(18)19)9(6-11)8-21-14-7-10(16)2-5-13(14)17/h2-7,18-19H,8H2,1H3
InChIKeyQXYSOAVOGYDSPV-UHFFFAOYSA-N
MW294.06 g/mol
LogP1.23
Rot. Bonds5

About [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid

[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327596) has the molecular formula C14H13BF2O4 and a molecular weight of 294.06 g/mol. Its IUPAC name is [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327596
Molecular FormulaC14H13BF2O4
Molecular Weight294.06 g/mol
Exact Mass294.09
IUPAC Name[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COc2cc(F)ccc2F)c1
InChIInChI=1S/C14H13BF2O4/c1-20-11-3-4-12(15(18)19)9(6-11)8-21-14-7-10(16)2-5-13(14)17/h2-7,18-19H,8H2,1H3
InChIKeyQXYSOAVOGYDSPV-UHFFFAOYSA-N
XLogP1.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327835
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[2-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 103047110
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
2-[(2-fluoro-4-methoxyphenyl)methoxy]phenol
CID 102877217
(1S)-1-[5-fluoro-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 102877125
1-[5-fluoro-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 102877123

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid (CID 65327596) is [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(COc2cc(F)ccc2F)c1.
What is the InChIKey of [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is QXYSOAVOGYDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF2O4/c1-20-11-3-4-12(15(18)19)9(6-11)8-21-14-7-10(16)2-5-13(14)17/h2-7,18-19H,8H2,1H3.
What are the key properties of [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid?
[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 294.06 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).