4,4,4-trifluoro-2,3-dioxobutanal

C4HF3O3 — CID 167993212

IUPAC4,4,4-trifluoro-2,3-dioxobutanal
SMILESO=CC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C4HF3O3/c5-4(6,7)3(10)2(9)1-8/h1H
InChIKeyMKZSVYPAYGJSHT-UHFFFAOYSA-N
MW154.04 g/mol
LogP-0.11
Rot. Bonds2

About 4,4,4-trifluoro-2,3-dioxobutanal

4,4,4-trifluoro-2,3-dioxobutanal (PubChem CID 167993212) has the molecular formula C4HF3O3 and a molecular weight of 154.04 g/mol. Its IUPAC name is 4,4,4-trifluoro-2,3-dioxobutanal.

Molecular Properties

Compound Name4,4,4-trifluoro-2,3-dioxobutanal
PubChem CID167993212
Molecular FormulaC4HF3O3
Molecular Weight154.04 g/mol
Exact Mass153.99
IUPAC Name4,4,4-trifluoro-2,3-dioxobutanal
SMILESO=CC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C4HF3O3/c5-4(6,7)3(10)2(9)1-8/h1H
InChIKeyMKZSVYPAYGJSHT-UHFFFAOYSA-N
XLogP-0.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.04
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2,3-dioxobutanal?
The IUPAC name of 4,4,4-trifluoro-2,3-dioxobutanal (CID 167993212) is 4,4,4-trifluoro-2,3-dioxobutanal.
What is the SMILES notation for 4,4,4-trifluoro-2,3-dioxobutanal?
The canonical SMILES for 4,4,4-trifluoro-2,3-dioxobutanal is O=CC(=O)C(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2,3-dioxobutanal?
The InChIKey is MKZSVYPAYGJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3O3/c5-4(6,7)3(10)2(9)1-8/h1H.
What are the key properties of 4,4,4-trifluoro-2,3-dioxobutanal?
4,4,4-trifluoro-2,3-dioxobutanal has a molecular weight of 154.04 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2,3-dioxobutanal is sourced from PubChem (CID 167993212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).