2,5-dichloro-4-fluoro-1,3-benzodioxole

C7H3Cl2FO2 — CID 154431199

IUPAC2,5-dichloro-4-fluoro-1,3-benzodioxole
SMILESFc1c(Cl)ccc2c1OC(Cl)O2
InChIInChI=1S/C7H3Cl2FO2/c8-3-1-2-4-6(5(3)10)12-7(9)11-4/h1-2,7H
InChIKeyIFKHDSWPFJQTPB-UHFFFAOYSA-N
MW209.00 g/mol
LogP2.77
Rot. Bonds

About 2,5-dichloro-4-fluoro-1,3-benzodioxole

2,5-dichloro-4-fluoro-1,3-benzodioxole (PubChem CID 154431199) has the molecular formula C7H3Cl2FO2 and a molecular weight of 209.00 g/mol. Its IUPAC name is 2,5-dichloro-4-fluoro-1,3-benzodioxole.

Molecular Properties

Compound Name2,5-dichloro-4-fluoro-1,3-benzodioxole
PubChem CID154431199
Molecular FormulaC7H3Cl2FO2
Molecular Weight209.00 g/mol
Exact Mass207.95
IUPAC Name2,5-dichloro-4-fluoro-1,3-benzodioxole
SMILESFc1c(Cl)ccc2c1OC(Cl)O2
InChIInChI=1S/C7H3Cl2FO2/c8-3-1-2-4-6(5(3)10)12-7(9)11-4/h1-2,7H
InChIKeyIFKHDSWPFJQTPB-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.00
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-fluoro-1,3-benzodioxole?
The IUPAC name of 2,5-dichloro-4-fluoro-1,3-benzodioxole (CID 154431199) is 2,5-dichloro-4-fluoro-1,3-benzodioxole.
What is the SMILES notation for 2,5-dichloro-4-fluoro-1,3-benzodioxole?
The canonical SMILES for 2,5-dichloro-4-fluoro-1,3-benzodioxole is Fc1c(Cl)ccc2c1OC(Cl)O2.
What is the InChIKey of 2,5-dichloro-4-fluoro-1,3-benzodioxole?
The InChIKey is IFKHDSWPFJQTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2FO2/c8-3-1-2-4-6(5(3)10)12-7(9)11-4/h1-2,7H.
What are the key properties of 2,5-dichloro-4-fluoro-1,3-benzodioxole?
2,5-dichloro-4-fluoro-1,3-benzodioxole has a molecular weight of 209.00 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-fluoro-1,3-benzodioxole is sourced from PubChem (CID 154431199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).