(2,3-difluoro-4-formylphenyl)boronic acid

C7H5BF2O3 — CID 3517812

IUPAC(2,3-difluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C7H5BF2O3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3,12-13H
InChIKeyLZNNBOWURANFDS-UHFFFAOYSA-N
MW185.92 g/mol
LogP-0.54
Rot. Bonds2

About (2,3-difluoro-4-formylphenyl)boronic acid

(2,3-difluoro-4-formylphenyl)boronic acid (PubChem CID 3517812) has the molecular formula C7H5BF2O3 and a molecular weight of 185.92 g/mol. Its IUPAC name is (2,3-difluoro-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3-difluoro-4-formylphenyl)boronic acid
PubChem CID3517812
Molecular FormulaC7H5BF2O3
Molecular Weight185.92 g/mol
Exact Mass186.03
IUPAC Name(2,3-difluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C7H5BF2O3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3,12-13H
InChIKeyLZNNBOWURANFDS-UHFFFAOYSA-N
XLogP-0.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.92
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-formylphenyl)boronic acid?
The IUPAC name of (2,3-difluoro-4-formylphenyl)boronic acid (CID 3517812) is (2,3-difluoro-4-formylphenyl)boronic acid.
What is the SMILES notation for (2,3-difluoro-4-formylphenyl)boronic acid?
The canonical SMILES for (2,3-difluoro-4-formylphenyl)boronic acid is O=Cc1ccc(B(O)O)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-formylphenyl)boronic acid?
The InChIKey is LZNNBOWURANFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF2O3/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-3,12-13H.
What are the key properties of (2,3-difluoro-4-formylphenyl)boronic acid?
(2,3-difluoro-4-formylphenyl)boronic acid has a molecular weight of 185.92 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-formylphenyl)boronic acid is sourced from PubChem (CID 3517812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).