4-fluoro-2-methyl-3-oxobutanal

C5H7FO2 — CID 123864038

IUPAC4-fluoro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)CF
InChIInChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3-4H,2H2,1H3
InChIKeyRHEGWTVWDLJGQE-UHFFFAOYSA-N
MW118.11 g/mol
LogP0.36
Rot. Bonds3

About 4-fluoro-2-methyl-3-oxobutanal

4-fluoro-2-methyl-3-oxobutanal (PubChem CID 123864038) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is 4-fluoro-2-methyl-3-oxobutanal.

Molecular Properties

Compound Name4-fluoro-2-methyl-3-oxobutanal
PubChem CID123864038
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Name4-fluoro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)CF
InChIInChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3-4H,2H2,1H3
InChIKeyRHEGWTVWDLJGQE-UHFFFAOYSA-N
XLogP0.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.36
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-fluoro-2-methyl-3-oxobutanal?
The IUPAC name of 4-fluoro-2-methyl-3-oxobutanal (CID 123864038) is 4-fluoro-2-methyl-3-oxobutanal.
What is the SMILES notation for 4-fluoro-2-methyl-3-oxobutanal?
The canonical SMILES for 4-fluoro-2-methyl-3-oxobutanal is CC(C=O)C(=O)CF.
What is the InChIKey of 4-fluoro-2-methyl-3-oxobutanal?
The InChIKey is RHEGWTVWDLJGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3-4H,2H2,1H3.
What are the key properties of 4-fluoro-2-methyl-3-oxobutanal?
4-fluoro-2-methyl-3-oxobutanal has a molecular weight of 118.11 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-3-oxobutanal is sourced from PubChem (CID 123864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).