1,1,2-trifluoroethyl 2-oxopropanoate

C5H5F3O3 — CID 87729928

IUPAC1,1,2-trifluoroethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(F)(F)CF
InChIInChI=1S/C5H5F3O3/c1-3(9)4(10)11-5(7,8)2-6/h2H2,1H3
InChIKeyJSKIFAAOQXMVQO-UHFFFAOYSA-N
MW170.09 g/mol
LogP0.68
Rot. Bonds3

About 1,1,2-trifluoroethyl 2-oxopropanoate

1,1,2-trifluoroethyl 2-oxopropanoate (PubChem CID 87729928) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl 2-oxopropanoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl 2-oxopropanoate
PubChem CID87729928
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name1,1,2-trifluoroethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(F)(F)CF
InChIInChI=1S/C5H5F3O3/c1-3(9)4(10)11-5(7,8)2-6/h2H2,1H3
InChIKeyJSKIFAAOQXMVQO-UHFFFAOYSA-N
XLogP0.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

1,1,2-trifluoroethyl (E)-2-methylbut-2-enoate
CID 169449580
1,1,2-trifluoroethyl 2,3,3-trifluoroprop-2-enoate
CID 140506877
1,1,2-trifluoroethyl 2-fluoroacetate
CID 151748690
1,1,2-trifluoroethyl N-ethylcarbamate
CID 173025473
1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
CID 139915858
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethanol;propan-2-one;1,1,1,2-tetrafluoroethane
CID 162080870
2-methyl-2-(2-oxopropanoyloxy)butanedioic acid
CID 122610241
1-fluoropropan-2-one;methane;tetrafluoromethane
CID 159658714
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
1,1,2-trifluoro-1-[fluoro(methoxy)phosphoryl]oxyethane
CID 89236407
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl 2-oxopropanoate?
The IUPAC name of 1,1,2-trifluoroethyl 2-oxopropanoate (CID 87729928) is 1,1,2-trifluoroethyl 2-oxopropanoate.
What is the SMILES notation for 1,1,2-trifluoroethyl 2-oxopropanoate?
The canonical SMILES for 1,1,2-trifluoroethyl 2-oxopropanoate is CC(=O)C(=O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl 2-oxopropanoate?
The InChIKey is JSKIFAAOQXMVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c1-3(9)4(10)11-5(7,8)2-6/h2H2,1H3.
What are the key properties of 1,1,2-trifluoroethyl 2-oxopropanoate?
1,1,2-trifluoroethyl 2-oxopropanoate has a molecular weight of 170.09 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl 2-oxopropanoate is sourced from PubChem (CID 87729928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).