4,4-difluoro-3-oxobutanal

C4H4F2O2 — CID 21107300

IUPAC4,4-difluoro-3-oxobutanal
SMILESO=CCC(=O)C(F)F
InChIInChI=1S/C4H4F2O2/c5-4(6)3(8)1-2-7/h2,4H,1H2
InChIKeyJDNXWZINWVTBQI-UHFFFAOYSA-N
MW122.07 g/mol
LogP0.41
Rot. Bonds3

About 4,4-difluoro-3-oxobutanal

4,4-difluoro-3-oxobutanal (PubChem CID 21107300) has the molecular formula C4H4F2O2 and a molecular weight of 122.07 g/mol. Its IUPAC name is 4,4-difluoro-3-oxobutanal.

Molecular Properties

Compound Name4,4-difluoro-3-oxobutanal
PubChem CID21107300
Molecular FormulaC4H4F2O2
Molecular Weight122.07 g/mol
Exact Mass122.02
IUPAC Name4,4-difluoro-3-oxobutanal
SMILESO=CCC(=O)C(F)F
InChIInChI=1S/C4H4F2O2/c5-4(6)3(8)1-2-7/h2,4H,1H2
InChIKeyJDNXWZINWVTBQI-UHFFFAOYSA-N
XLogP0.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.07
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-oxobutanal?
The IUPAC name of 4,4-difluoro-3-oxobutanal (CID 21107300) is 4,4-difluoro-3-oxobutanal.
What is the SMILES notation for 4,4-difluoro-3-oxobutanal?
The canonical SMILES for 4,4-difluoro-3-oxobutanal is O=CCC(=O)C(F)F.
What is the InChIKey of 4,4-difluoro-3-oxobutanal?
The InChIKey is JDNXWZINWVTBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O2/c5-4(6)3(8)1-2-7/h2,4H,1H2.
What are the key properties of 4,4-difluoro-3-oxobutanal?
4,4-difluoro-3-oxobutanal has a molecular weight of 122.07 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-oxobutanal is sourced from PubChem (CID 21107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).