2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole

C12H6BF3O2 — CID 18314851

IUPAC2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole
SMILESFc1ccc(B2Oc3cccc(F)c3O2)c(F)c1
InChIInChI=1S/C12H6BF3O2/c14-7-4-5-8(10(16)6-7)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H
InChIKeyFBNMOGYJGJRGGO-UHFFFAOYSA-N
MW249.98 g/mol
LogP2.27
Rot. Bonds1

About 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole

2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole (PubChem CID 18314851) has the molecular formula C12H6BF3O2 and a molecular weight of 249.98 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole
PubChem CID18314851
Molecular FormulaC12H6BF3O2
Molecular Weight249.98 g/mol
Exact Mass250.04
IUPAC Name2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole
SMILESFc1ccc(B2Oc3cccc(F)c3O2)c(F)c1
InChIInChI=1S/C12H6BF3O2/c14-7-4-5-8(10(16)6-7)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H
InChIKeyFBNMOGYJGJRGGO-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.98
LogP ≤ 52.27
H-Bond Donors ≤ 50
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-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole?
The IUPAC name of 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole (CID 18314851) is 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole is Fc1ccc(B2Oc3cccc(F)c3O2)c(F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole?
The InChIKey is FBNMOGYJGJRGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BF3O2/c14-7-4-5-8(10(16)6-7)13-17-11-3-1-2-9(15)12(11)18-13/h1-6H.
What are the key properties of 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole?
2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole has a molecular weight of 249.98 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-fluoro-1,3,2-benzodioxaborole is sourced from PubChem (CID 18314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).