4,4,4-trifluoro-2-methyl-3-oxobutanal

C5H5F3O2 — CID 151942029

IUPAC4,4,4-trifluoro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3
InChIKeyTUWPMVFQBDLLBW-UHFFFAOYSA-N
MW154.09 g/mol
LogP0.95
Rot. Bonds2

About 4,4,4-trifluoro-2-methyl-3-oxobutanal

4,4,4-trifluoro-2-methyl-3-oxobutanal (PubChem CID 151942029) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-3-oxobutanal.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-3-oxobutanal
PubChem CID151942029
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name4,4,4-trifluoro-2-methyl-3-oxobutanal
SMILESCC(C=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3
InChIKeyTUWPMVFQBDLLBW-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 50.95
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-3-oxobutanal?
The IUPAC name of 4,4,4-trifluoro-2-methyl-3-oxobutanal (CID 151942029) is 4,4,4-trifluoro-2-methyl-3-oxobutanal.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-3-oxobutanal?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-3-oxobutanal is CC(C=O)C(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-3-oxobutanal?
The InChIKey is TUWPMVFQBDLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(2-9)4(10)5(6,7)8/h2-3H,1H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-3-oxobutanal?
4,4,4-trifluoro-2-methyl-3-oxobutanal has a molecular weight of 154.09 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-3-oxobutanal is sourced from PubChem (CID 151942029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).