(3-fluoro-4-formylphenyl)boronic acid

C7H6BFO3 — CID 2778654

IUPAC(3-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
InChIKeyNZNRMUVHUVCIBR-UHFFFAOYSA-N
MW167.93 g/mol
LogP-0.68
Rot. Bonds2

About (3-fluoro-4-formylphenyl)boronic acid

(3-fluoro-4-formylphenyl)boronic acid (PubChem CID 2778654) has the molecular formula C7H6BFO3 and a molecular weight of 167.93 g/mol. Its IUPAC name is (3-fluoro-4-formylphenyl)boronic acid.

Molecular Properties

Compound Name(3-fluoro-4-formylphenyl)boronic acid
PubChem CID2778654
Molecular FormulaC7H6BFO3
Molecular Weight167.93 g/mol
Exact Mass168.04
IUPAC Name(3-fluoro-4-formylphenyl)boronic acid
SMILESO=Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H
InChIKeyNZNRMUVHUVCIBR-UHFFFAOYSA-N
XLogP-0.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.93
LogP ≤ 5-0.68
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 (3-fluoro-4-formylphenyl)boronic acid?
The IUPAC name of (3-fluoro-4-formylphenyl)boronic acid (CID 2778654) is (3-fluoro-4-formylphenyl)boronic acid.
What is the SMILES notation for (3-fluoro-4-formylphenyl)boronic acid?
The canonical SMILES for (3-fluoro-4-formylphenyl)boronic acid is O=Cc1ccc(B(O)O)cc1F.
What is the InChIKey of (3-fluoro-4-formylphenyl)boronic acid?
The InChIKey is NZNRMUVHUVCIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BFO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-4,11-12H.
What are the key properties of (3-fluoro-4-formylphenyl)boronic acid?
(3-fluoro-4-formylphenyl)boronic acid has a molecular weight of 167.93 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-formylphenyl)boronic acid is sourced from PubChem (CID 2778654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).