2,2,2-trifluoroethyl 2-chloro-2-oxoacetate

C4H2ClF3O3 — CID 18939209

IUPAC2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
SMILESO=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C4H2ClF3O3/c5-2(9)3(10)11-1-4(6,7)8/h1H2
InChIKeySEARFTWVELJQMX-UHFFFAOYSA-N
MW190.50 g/mol
LogP0.86
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate

2,2,2-trifluoroethyl 2-chloro-2-oxoacetate (PubChem CID 18939209) has the molecular formula C4H2ClF3O3 and a molecular weight of 190.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
PubChem CID18939209
Molecular FormulaC4H2ClF3O3
Molecular Weight190.50 g/mol
Exact Mass189.96
IUPAC Name2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
SMILESO=C(Cl)C(=O)OCC(F)(F)F
InChIInChI=1S/C4H2ClF3O3/c5-2(9)3(10)11-1-4(6,7)8/h1H2
InChIKeySEARFTWVELJQMX-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate (CID 18939209) is 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate is O=C(Cl)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate?
The InChIKey is SEARFTWVELJQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3O3/c5-2(9)3(10)11-1-4(6,7)8/h1H2.
What are the key properties of 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate?
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate has a molecular weight of 190.50 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-chloro-2-oxoacetate is sourced from PubChem (CID 18939209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).