2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate

C5H4ClF3O3 — CID 10889022

IUPAC2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCC(F)(F)F
InChIInChI=1S/C5H4ClF3O3/c6-3(10)1-4(11)12-2-5(7,8)9/h1-2H2
InChIKeySXTONKPMPNUWGB-UHFFFAOYSA-N
MW204.53 g/mol
LogP1.25
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate

2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate (PubChem CID 10889022) has the molecular formula C5H4ClF3O3 and a molecular weight of 204.53 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate
PubChem CID10889022
Molecular FormulaC5H4ClF3O3
Molecular Weight204.53 g/mol
Exact Mass203.98
IUPAC Name2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate
SMILESO=C(Cl)CC(=O)OCC(F)(F)F
InChIInChI=1S/C5H4ClF3O3/c6-3(10)1-4(11)12-2-5(7,8)9/h1-2H2
InChIKeySXTONKPMPNUWGB-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.53
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-chloro-3-oxopropionate
CID 118931
3-(2,2,2-Trifluoroethoxy)propanoyl chloride
CID 104701952
Ethyl 3-(difluoromethylchloranuidyl)-3-oxopropanoate
CID 153489586
3-(Trifluoromethoxy)propanoyl chloride
CID 172214209
Propanoic acid, 3-chloro-2-fluoro-3-oxo-, ethyl ester
CID 10559046
Ethyl 3-chloro-2-fluoro-2-methyl-3-oxopropanoate
CID 13514627
ethyl (2R)-3-chloro-2-fluoro-2-methyl-3-oxopropanoate
CID 13514629
Methyl 3-chloro-2,2-difluoro-3-oxopropanoate
CID 14913129
Ethyl 2-chloro-2-(chlorocarbonyl)-3,3,3-trifluoropropanoate
CID 23262871
Ethyl 2-(chlorocarbonyl)-3,3,3-trifluoropropanoate
CID 23262874
3-(2,2-Difluoroethoxy)propanoyl chloride
CID 103208649

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate (CID 10889022) is 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate is O=C(Cl)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate?
The InChIKey is SXTONKPMPNUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O3/c6-3(10)1-4(11)12-2-5(7,8)9/h1-2H2.
What are the key properties of 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate?
2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate has a molecular weight of 204.53 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-chloro-3-oxopropanoate is sourced from PubChem (CID 10889022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).