3-oxo-2-(trifluoromethyl)butanal

C5H5F3O2 — CID 131876418

IUPAC3-oxo-2-(trifluoromethyl)butanal
SMILESCC(=O)C(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(10)4(2-9)5(6,7)8/h2,4H,1H3
InChIKeyHCVMKOGGWPBMQY-UHFFFAOYSA-N
MW154.09 g/mol
LogP0.95
Rot. Bonds2

About 3-oxo-2-(trifluoromethyl)butanal

3-oxo-2-(trifluoromethyl)butanal (PubChem CID 131876418) has the molecular formula C5H5F3O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 3-oxo-2-(trifluoromethyl)butanal.

Molecular Properties

Compound Name3-oxo-2-(trifluoromethyl)butanal
PubChem CID131876418
Molecular FormulaC5H5F3O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name3-oxo-2-(trifluoromethyl)butanal
SMILESCC(=O)C(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2/c1-3(10)4(2-9)5(6,7)8/h2,4H,1H3
InChIKeyHCVMKOGGWPBMQY-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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(trifluoromethyl)butanal?
The IUPAC name of 3-oxo-2-(trifluoromethyl)butanal (CID 131876418) is 3-oxo-2-(trifluoromethyl)butanal.
What is the SMILES notation for 3-oxo-2-(trifluoromethyl)butanal?
The canonical SMILES for 3-oxo-2-(trifluoromethyl)butanal is CC(=O)C(C=O)C(F)(F)F.
What is the InChIKey of 3-oxo-2-(trifluoromethyl)butanal?
The InChIKey is HCVMKOGGWPBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2/c1-3(10)4(2-9)5(6,7)8/h2,4H,1H3.
What are the key properties of 3-oxo-2-(trifluoromethyl)butanal?
3-oxo-2-(trifluoromethyl)butanal 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 3-oxo-2-(trifluoromethyl)butanal is sourced from PubChem (CID 131876418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).