(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid

C6H7BF2O2 — CID 68918124

IUPAC(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1(F)C=CC(F)=CC1
InChIInChI=1S/C6H7BF2O2/c8-5-1-3-6(9,4-2-5)7(10)11/h1-3,10-11H,4H2
InChIKeyTYQXPROZPCAYSZ-UHFFFAOYSA-N
MW159.93 g/mol
LogP0.52
Rot. Bonds1

About (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid

(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 68918124) has the molecular formula C6H7BF2O2 and a molecular weight of 159.93 g/mol. Its IUPAC name is (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID68918124
Molecular FormulaC6H7BF2O2
Molecular Weight159.93 g/mol
Exact Mass160.05
IUPAC Name(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1(F)C=CC(F)=CC1
InChIInChI=1S/C6H7BF2O2/c8-5-1-3-6(9,4-2-5)7(10)11/h1-3,10-11H,4H2
InChIKeyTYQXPROZPCAYSZ-UHFFFAOYSA-N
XLogP0.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.93
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid (CID 68918124) is (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid is OB(O)C1(F)C=CC(F)=CC1.
What is the InChIKey of (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is TYQXPROZPCAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF2O2/c8-5-1-3-6(9,4-2-5)7(10)11/h1-3,10-11H,4H2.
What are the key properties of (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid?
(1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 159.93 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-difluorocyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 68918124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).