[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid

C14H11BF2O3 — CID 89045870

IUPAC[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1
InChIInChI=1S/C14H11BF2O3/c16-13-10(5-6-11(14(13)17)12-7-20-12)8-1-3-9(4-2-8)15(18)19/h1-6,12,18-19H,7H2
InChIKeyHOXVZZQRKZBOFW-UHFFFAOYSA-N
MW276.05 g/mol
LogP1.38
Rot. Bonds3

About [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid

[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid (PubChem CID 89045870) has the molecular formula C14H11BF2O3 and a molecular weight of 276.05 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
PubChem CID89045870
Molecular FormulaC14H11BF2O3
Molecular Weight276.05 g/mol
Exact Mass276.08
IUPAC Name[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1
InChIInChI=1S/C14H11BF2O3/c16-13-10(5-6-11(14(13)17)12-7-20-12)8-1-3-9(4-2-8)15(18)19/h1-6,12,18-19H,7H2
InChIKeyHOXVZZQRKZBOFW-UHFFFAOYSA-N
XLogP1.38
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-difluorophenyl)phenyl]boronic acid
CID 141415338
2-[4-[4-[(E)-2-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]phenyl]phenyl]ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89124530
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane
CID 88998416
2-[2,3-difluoro-4-[4-(4-methyl-3,3a,4,5,6,6a-hexahydropentalen-1-yl)phenyl]phenyl]oxirane
CID 89181631
2-[4-[4-[2-(4-ethenyl-2,3-difluorophenyl)ethynyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997577
2-[4-[4-[[2,3-difluoro-4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorophenyl]oxirane
CID 88963639
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl] 5-fluorooxane-2-carboxylate
CID 89046000
2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
CID 88998214
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[4-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88997622

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid (CID 89045870) is [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid is OB(O)c1ccc(-c2ccc(C3CO3)c(F)c2F)cc1.
What is the InChIKey of [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid?
The InChIKey is HOXVZZQRKZBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF2O3/c16-13-10(5-6-11(14(13)17)12-7-20-12)8-1-3-9(4-2-8)15(18)19/h1-6,12,18-19H,7H2.
What are the key properties of [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid?
[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid has a molecular weight of 276.05 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 89045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).