ethyl 3,3,3-trifluoro-2-oxopropanoate

C5H5F3O3 — CID 2737239

IUPACethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKeyKJHQVUNUOIEYSV-UHFFFAOYSA-N
MW170.09 g/mol
LogP0.68
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-oxopropanoate

ethyl 3,3,3-trifluoro-2-oxopropanoate (PubChem CID 2737239) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-oxopropanoate
PubChem CID2737239
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Nameethyl 3,3,3-trifluoro-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKeyKJHQVUNUOIEYSV-UHFFFAOYSA-N
XLogP0.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-oxopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-oxopropanoate (CID 2737239) is ethyl 3,3,3-trifluoro-2-oxopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-oxopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-oxopropanoate is CCOC(=O)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-oxopropanoate?
The InChIKey is KJHQVUNUOIEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-oxopropanoate?
ethyl 3,3,3-trifluoro-2-oxopropanoate has a molecular weight of 170.09 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-oxopropanoate is sourced from PubChem (CID 2737239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).