1-oxopropan-2-yl 2,2,2-trifluoroacetate

C5H5F3O3 — CID 123386049

IUPAC1-oxopropan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-3(2-9)11-4(10)5(6,7)8/h2-3H,1H3
InChIKeyIPGXSCGSUMHIIR-UHFFFAOYSA-N
MW170.09 g/mol
LogP0.68
Rot. Bonds2

About 1-oxopropan-2-yl 2,2,2-trifluoroacetate

1-oxopropan-2-yl 2,2,2-trifluoroacetate (PubChem CID 123386049) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2,2,2-trifluoroacetate
PubChem CID123386049
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name1-oxopropan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C=O)OC(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-3(2-9)11-4(10)5(6,7)8/h2-3H,1H3
InChIKeyIPGXSCGSUMHIIR-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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3,3-trifluoro-2-oxopropanoate
CID 2737239
2-(Acetyloxy)propanal
CID 90728
Methyl 3,3,3-trifluoro-2-methoxypropanoate
CID 9855592
Ethyl 2-ethoxy-3,3,3-trifluoropropanoate
CID 22913255
[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate
CID 134959676
[(2R)-1-oxopropan-2-yl] acetate
CID 10877088
Propanal, 2-(acetyloxy)-, (2S)-
CID 10975463
Propanal propanoate
CID 13059336
2-Oxopropyl 2,2,2-trifluoroacetate
CID 13812702
2,2,3,3-Tetrafluoropropyl 2-oxopropanoate
CID 20705844
Methyl 2-ethoxy-3,3,3-trifluoropropanoate
CID 22913220
Ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356

Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1-oxopropan-2-yl 2,2,2-trifluoroacetate (CID 123386049) is 1-oxopropan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-oxopropan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-oxopropan-2-yl 2,2,2-trifluoroacetate is CC(C=O)OC(=O)C(F)(F)F.
What is the InChIKey of 1-oxopropan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is IPGXSCGSUMHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c1-3(2-9)11-4(10)5(6,7)8/h2-3H,1H3.
What are the key properties of 1-oxopropan-2-yl 2,2,2-trifluoroacetate?
1-oxopropan-2-yl 2,2,2-trifluoroacetate 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 1-oxopropan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 123386049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).