(4-bromo-2,3-difluorophenyl)boronic acid

C6H4BBrF2O2 — CID 2773292

IUPAC(4-bromo-2,3-difluorophenyl)boronic acid
SMILESOB(O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
InChIKeyCUTKSWXGYLUSCY-UHFFFAOYSA-N
MW236.81 g/mol
LogP0.41
Rot. Bonds1

About (4-bromo-2,3-difluorophenyl)boronic acid

(4-bromo-2,3-difluorophenyl)boronic acid (PubChem CID 2773292) has the molecular formula C6H4BBrF2O2 and a molecular weight of 236.81 g/mol. Its IUPAC name is (4-bromo-2,3-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(4-bromo-2,3-difluorophenyl)boronic acid
PubChem CID2773292
Molecular FormulaC6H4BBrF2O2
Molecular Weight236.81 g/mol
Exact Mass235.95
IUPAC Name(4-bromo-2,3-difluorophenyl)boronic acid
SMILESOB(O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
InChIKeyCUTKSWXGYLUSCY-UHFFFAOYSA-N
XLogP0.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.81
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,3-difluorophenyl)boronic acid?
The IUPAC name of (4-bromo-2,3-difluorophenyl)boronic acid (CID 2773292) is (4-bromo-2,3-difluorophenyl)boronic acid.
What is the SMILES notation for (4-bromo-2,3-difluorophenyl)boronic acid?
The canonical SMILES for (4-bromo-2,3-difluorophenyl)boronic acid is OB(O)c1ccc(Br)c(F)c1F.
What is the InChIKey of (4-bromo-2,3-difluorophenyl)boronic acid?
The InChIKey is CUTKSWXGYLUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H.
What are the key properties of (4-bromo-2,3-difluorophenyl)boronic acid?
(4-bromo-2,3-difluorophenyl)boronic acid has a molecular weight of 236.81 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,3-difluorophenyl)boronic acid is sourced from PubChem (CID 2773292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).