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

C13H10BF3O3 — CID 79706860

IUPAC[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(COc2cccc(F)c2F)c1
InChIInChI=1S/C13H10BF3O3/c15-10-5-8(4-9(6-10)14(18)19)7-20-12-3-1-2-11(16)13(12)17/h1-6,18-19H,7H2
InChIKeyTXBNWNUAWFFXBO-UHFFFAOYSA-N
MW282.03 g/mol
LogP1.36
Rot. Bonds4

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

[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid (PubChem CID 79706860) has the molecular formula C13H10BF3O3 and a molecular weight of 282.03 g/mol. Its IUPAC name is [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
PubChem CID79706860
Molecular FormulaC13H10BF3O3
Molecular Weight282.03 g/mol
Exact Mass282.07
IUPAC Name[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
SMILESOB(O)c1cc(F)cc(COc2cccc(F)c2F)c1
InChIInChI=1S/C13H10BF3O3/c15-10-5-8(4-9(6-10)14(18)19)7-20-12-3-1-2-11(16)13(12)17/h1-6,18-19H,7H2
InChIKeyTXBNWNUAWFFXBO-UHFFFAOYSA-N
XLogP1.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 51.36
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-fluoro-5-[(2-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700732
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
[3-[(2,5-dimethylphenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706767
[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-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
1-[(3-bromophenyl)methoxy]-2,3-difluorobenzene
CID 55145542
[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]boronic acid
CID 116689837
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
4-[(2,3-difluorophenoxy)methyl]pyridine
CID 141089252

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid (CID 79706860) is [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid is OB(O)c1cc(F)cc(COc2cccc(F)c2F)c1.
What is the InChIKey of [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid?
The InChIKey is TXBNWNUAWFFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF3O3/c15-10-5-8(4-9(6-10)14(18)19)7-20-12-3-1-2-11(16)13(12)17/h1-6,18-19H,7H2.
What are the key properties of [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid?
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid has a molecular weight of 282.03 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79706860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).