3-fluorooxane-2,6-dione

C5H5FO3 — CID 54070432

IUPAC3-fluorooxane-2,6-dione
SMILESO=C1CCC(F)C(=O)O1
InChIInChI=1S/C5H5FO3/c6-3-1-2-4(7)9-5(3)8/h3H,1-2H2
InChIKeyMGAUIBBIERLJFJ-UHFFFAOYSA-N
MW132.09 g/mol
LogP0.19
Rot. Bonds

About 3-fluorooxane-2,6-dione

3-fluorooxane-2,6-dione (PubChem CID 54070432) has the molecular formula C5H5FO3 and a molecular weight of 132.09 g/mol. Its IUPAC name is 3-fluorooxane-2,6-dione.

Molecular Properties

Compound Name3-fluorooxane-2,6-dione
PubChem CID54070432
Molecular FormulaC5H5FO3
Molecular Weight132.09 g/mol
Exact Mass132.02
IUPAC Name3-fluorooxane-2,6-dione
SMILESO=C1CCC(F)C(=O)O1
InChIInChI=1S/C5H5FO3/c6-3-1-2-4(7)9-5(3)8/h3H,1-2H2
InChIKeyMGAUIBBIERLJFJ-UHFFFAOYSA-N
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.09
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-fluorooxane-2,6-dione 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 3-fluorooxane-2,6-dione?
The IUPAC name of 3-fluorooxane-2,6-dione (CID 54070432) is 3-fluorooxane-2,6-dione.
What is the SMILES notation for 3-fluorooxane-2,6-dione?
The canonical SMILES for 3-fluorooxane-2,6-dione is O=C1CCC(F)C(=O)O1.
What is the InChIKey of 3-fluorooxane-2,6-dione?
The InChIKey is MGAUIBBIERLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO3/c6-3-1-2-4(7)9-5(3)8/h3H,1-2H2.
What are the key properties of 3-fluorooxane-2,6-dione?
3-fluorooxane-2,6-dione has a molecular weight of 132.09 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorooxane-2,6-dione is sourced from PubChem (CID 54070432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).