4-fluorobut-1-ene-1,3-dione

C4H3FO2 — CID 91542000

IUPAC4-fluorobut-1-ene-1,3-dione
SMILESO=C=CC(=O)CF
InChIInChI=1S/C4H3FO2/c5-3-4(7)1-2-6/h1H,3H2
InChIKeyNDMPMXJSLKOHLA-UHFFFAOYSA-N
MW102.06 g/mol
LogP-0.09
Rot. Bonds2

About 4-fluorobut-1-ene-1,3-dione

4-fluorobut-1-ene-1,3-dione (PubChem CID 91542000) has the molecular formula C4H3FO2 and a molecular weight of 102.06 g/mol. Its IUPAC name is 4-fluorobut-1-ene-1,3-dione.

Molecular Properties

Compound Name4-fluorobut-1-ene-1,3-dione
PubChem CID91542000
Molecular FormulaC4H3FO2
Molecular Weight102.06 g/mol
Exact Mass102.01
IUPAC Name4-fluorobut-1-ene-1,3-dione
SMILESO=C=CC(=O)CF
InChIInChI=1S/C4H3FO2/c5-3-4(7)1-2-6/h1H,3H2
InChIKeyNDMPMXJSLKOHLA-UHFFFAOYSA-N
XLogP-0.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.06
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-fluorobut-1-ene-1,3-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 4-fluorobut-1-ene-1,3-dione?
The IUPAC name of 4-fluorobut-1-ene-1,3-dione (CID 91542000) is 4-fluorobut-1-ene-1,3-dione.
What is the SMILES notation for 4-fluorobut-1-ene-1,3-dione?
The canonical SMILES for 4-fluorobut-1-ene-1,3-dione is O=C=CC(=O)CF.
What is the InChIKey of 4-fluorobut-1-ene-1,3-dione?
The InChIKey is NDMPMXJSLKOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FO2/c5-3-4(7)1-2-6/h1H,3H2.
What are the key properties of 4-fluorobut-1-ene-1,3-dione?
4-fluorobut-1-ene-1,3-dione has a molecular weight of 102.06 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobut-1-ene-1,3-dione is sourced from PubChem (CID 91542000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).