ethyl 4-oxo-2-(trifluoromethyl)pentanoate

C8H11F3O3 — CID 91926178

IUPACethyl 4-oxo-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CC(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)6(4-5(2)12)8(9,10)11/h6H,3-4H2,1-2H3
InChIKeyATYJPXZSFFZDJZ-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-oxo-2-(trifluoromethyl)pentanoate

ethyl 4-oxo-2-(trifluoromethyl)pentanoate (PubChem CID 91926178) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl 4-oxo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(trifluoromethyl)pentanoate
PubChem CID91926178
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Nameethyl 4-oxo-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(CC(C)=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3/c1-3-14-7(13)6(4-5(2)12)8(9,10)11/h6H,3-4H2,1-2H3
InChIKeyATYJPXZSFFZDJZ-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-oxo-2-(trifluoromethyl)pentanoate 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 4-oxo-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)pentanoate (CID 91926178) is ethyl 4-oxo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4-oxo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 4-oxo-2-(trifluoromethyl)pentanoate is CCOC(=O)C(CC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-2-(trifluoromethyl)pentanoate?
The InChIKey is ATYJPXZSFFZDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-14-7(13)6(4-5(2)12)8(9,10)11/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 4-oxo-2-(trifluoromethyl)pentanoate?
ethyl 4-oxo-2-(trifluoromethyl)pentanoate has a molecular weight of 212.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 91926178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).