ethyl 3-oxo-2-(trifluoromethyl)butanoate

C7H9F3O3 — CID 536112

IUPACethyl 3-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChIKeyAQRYRSMBPVPPMZ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.32
Rot. Bonds3

About ethyl 3-oxo-2-(trifluoromethyl)butanoate

ethyl 3-oxo-2-(trifluoromethyl)butanoate (PubChem CID 536112) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl 3-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(trifluoromethyl)butanoate
PubChem CID536112
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Nameethyl 3-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChIKeyAQRYRSMBPVPPMZ-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(trifluoromethyl)butanoate (CID 536112) is ethyl 3-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(C(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 3-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is AQRYRSMBPVPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(trifluoromethyl)butanoate?
ethyl 3-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 198.14 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 536112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).