(2,5-difluorophenyl)boronic acid

C6H5BF2O2 — CID 2734335

IUPAC(2,5-difluorophenyl)boronic acid
SMILESOB(O)c1cc(F)ccc1F
InChIInChI=1S/C6H5BF2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKeyKTOJGSDLJNUAEP-UHFFFAOYSA-N
MW157.91 g/mol
LogP-0.36
Rot. Bonds1

About (2,5-difluorophenyl)boronic acid

(2,5-difluorophenyl)boronic acid (PubChem CID 2734335) has the molecular formula C6H5BF2O2 and a molecular weight of 157.91 g/mol. Its IUPAC name is (2,5-difluorophenyl)boronic acid.

Molecular Properties

Compound Name(2,5-difluorophenyl)boronic acid
PubChem CID2734335
Molecular FormulaC6H5BF2O2
Molecular Weight157.91 g/mol
Exact Mass158.04
IUPAC Name(2,5-difluorophenyl)boronic acid
SMILESOB(O)c1cc(F)ccc1F
InChIInChI=1S/C6H5BF2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKeyKTOJGSDLJNUAEP-UHFFFAOYSA-N
XLogP-0.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.91
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)boronic acid?
The IUPAC name of (2,5-difluorophenyl)boronic acid (CID 2734335) is (2,5-difluorophenyl)boronic acid.
What is the SMILES notation for (2,5-difluorophenyl)boronic acid?
The canonical SMILES for (2,5-difluorophenyl)boronic acid is OB(O)c1cc(F)ccc1F.
What is the InChIKey of (2,5-difluorophenyl)boronic acid?
The InChIKey is KTOJGSDLJNUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H.
What are the key properties of (2,5-difluorophenyl)boronic acid?
(2,5-difluorophenyl)boronic acid has a molecular weight of 157.91 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)boronic acid is sourced from PubChem (CID 2734335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).