2-chloro-2-fluoro-1,3-benzodioxole

C7H4ClFO2 — CID 11008430

IUPAC2-chloro-2-fluoro-1,3-benzodioxole
SMILESFC1(Cl)Oc2ccccc2O1
InChIInChI=1S/C7H4ClFO2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
InChIKeyQXZUJWQCEJHYTB-UHFFFAOYSA-N
MW174.56 g/mol
LogP2.28
Rot. Bonds

About 2-chloro-2-fluoro-1,3-benzodioxole

2-chloro-2-fluoro-1,3-benzodioxole (PubChem CID 11008430) has the molecular formula C7H4ClFO2 and a molecular weight of 174.56 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1,3-benzodioxole.

Molecular Properties

Compound Name2-chloro-2-fluoro-1,3-benzodioxole
PubChem CID11008430
Molecular FormulaC7H4ClFO2
Molecular Weight174.56 g/mol
Exact Mass173.99
IUPAC Name2-chloro-2-fluoro-1,3-benzodioxole
SMILESFC1(Cl)Oc2ccccc2O1
InChIInChI=1S/C7H4ClFO2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
InChIKeyQXZUJWQCEJHYTB-UHFFFAOYSA-N
XLogP2.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.56
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-2-fluoro-1,3-benzodioxole 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 2-chloro-2-fluoro-1,3-benzodioxole?
The IUPAC name of 2-chloro-2-fluoro-1,3-benzodioxole (CID 11008430) is 2-chloro-2-fluoro-1,3-benzodioxole.
What is the SMILES notation for 2-chloro-2-fluoro-1,3-benzodioxole?
The canonical SMILES for 2-chloro-2-fluoro-1,3-benzodioxole is FC1(Cl)Oc2ccccc2O1.
What is the InChIKey of 2-chloro-2-fluoro-1,3-benzodioxole?
The InChIKey is QXZUJWQCEJHYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H.
What are the key properties of 2-chloro-2-fluoro-1,3-benzodioxole?
2-chloro-2-fluoro-1,3-benzodioxole has a molecular weight of 174.56 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1,3-benzodioxole is sourced from PubChem (CID 11008430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).