8-bromo-2,2-difluoro-4H-1,3-benzodioxine

C8H5BrF2O2 — CID 70011646

IUPAC8-bromo-2,2-difluoro-4H-1,3-benzodioxine
SMILESFC1(F)OCc2cccc(Br)c2O1
InChIInChI=1S/C8H5BrF2O2/c9-6-3-1-2-5-4-12-8(10,11)13-7(5)6/h1-3H,4H2
InChIKeyMFNZFKHTDCSOKZ-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.91
Rot. Bonds

About 8-bromo-2,2-difluoro-4H-1,3-benzodioxine

8-bromo-2,2-difluoro-4H-1,3-benzodioxine (PubChem CID 70011646) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 8-bromo-2,2-difluoro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-bromo-2,2-difluoro-4H-1,3-benzodioxine
PubChem CID70011646
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name8-bromo-2,2-difluoro-4H-1,3-benzodioxine
SMILESFC1(F)OCc2cccc(Br)c2O1
InChIInChI=1S/C8H5BrF2O2/c9-6-3-1-2-5-4-12-8(10,11)13-7(5)6/h1-3H,4H2
InChIKeyMFNZFKHTDCSOKZ-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-bromo-2,2-difluoro-4H-1,3-benzodioxine 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 8-bromo-2,2-difluoro-4H-1,3-benzodioxine?
The IUPAC name of 8-bromo-2,2-difluoro-4H-1,3-benzodioxine (CID 70011646) is 8-bromo-2,2-difluoro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-bromo-2,2-difluoro-4H-1,3-benzodioxine?
The canonical SMILES for 8-bromo-2,2-difluoro-4H-1,3-benzodioxine is FC1(F)OCc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2,2-difluoro-4H-1,3-benzodioxine?
The InChIKey is MFNZFKHTDCSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c9-6-3-1-2-5-4-12-8(10,11)13-7(5)6/h1-3H,4H2.
What are the key properties of 8-bromo-2,2-difluoro-4H-1,3-benzodioxine?
8-bromo-2,2-difluoro-4H-1,3-benzodioxine has a molecular weight of 251.03 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,2-difluoro-4H-1,3-benzodioxine is sourced from PubChem (CID 70011646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).