4,4,4-trifluorobut-1-ene-1,3-dione

C4HF3O2 — CID 15439098

IUPAC4,4,4-trifluorobut-1-ene-1,3-dione
SMILESO=C=CC(=O)C(F)(F)F
InChIInChI=1S/C4HF3O2/c5-4(6,7)3(9)1-2-8/h1H
InChIKeyOSABAJWWWGMMOW-UHFFFAOYSA-N
MW138.04 g/mol
LogP0.51
Rot. Bonds1

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

4,4,4-trifluorobut-1-ene-1,3-dione (PubChem CID 15439098) has the molecular formula C4HF3O2 and a molecular weight of 138.04 g/mol. Its IUPAC name is 4,4,4-trifluorobut-1-ene-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluorobut-1-ene-1,3-dione
PubChem CID15439098
Molecular FormulaC4HF3O2
Molecular Weight138.04 g/mol
Exact Mass137.99
IUPAC Name4,4,4-trifluorobut-1-ene-1,3-dione
SMILESO=C=CC(=O)C(F)(F)F
InChIInChI=1S/C4HF3O2/c5-4(6,7)3(9)1-2-8/h1H
InChIKeyOSABAJWWWGMMOW-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.04
LogP ≤ 50.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-1-ene-1,3-dione?
The IUPAC name of 4,4,4-trifluorobut-1-ene-1,3-dione (CID 15439098) is 4,4,4-trifluorobut-1-ene-1,3-dione.
What is the SMILES notation for 4,4,4-trifluorobut-1-ene-1,3-dione?
The canonical SMILES for 4,4,4-trifluorobut-1-ene-1,3-dione is O=C=CC(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-1-ene-1,3-dione?
The InChIKey is OSABAJWWWGMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3O2/c5-4(6,7)3(9)1-2-8/h1H.
What are the key properties of 4,4,4-trifluorobut-1-ene-1,3-dione?
4,4,4-trifluorobut-1-ene-1,3-dione has a molecular weight of 138.04 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-1-ene-1,3-dione is sourced from PubChem (CID 15439098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).