(2,2,2-trifluoroacetyl) prop-2-eneperoxoate

C5H3F3O4 — CID 140517984

IUPAC(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O4/c1-2-3(9)11-12-4(10)5(6,7)8/h2H,1H2
InChIKeyAPTBNRHHLVFPML-UHFFFAOYSA-N
MW184.07 g/mol
LogP0.74
Rot. Bonds1

About (2,2,2-trifluoroacetyl) prop-2-eneperoxoate

(2,2,2-trifluoroacetyl) prop-2-eneperoxoate (PubChem CID 140517984) has the molecular formula C5H3F3O4 and a molecular weight of 184.07 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) prop-2-eneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
PubChem CID140517984
Molecular FormulaC5H3F3O4
Molecular Weight184.07 g/mol
Exact Mass184.00
IUPAC Name(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C5H3F3O4/c1-2-3(9)11-12-4(10)5(6,7)8/h2H,1H2
InChIKeyAPTBNRHHLVFPML-UHFFFAOYSA-N
XLogP0.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.07
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

trifluoromethyl prop-2-enoate
CID 10197737
(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate
CID 154203238
amino prop-2-eneperoxoate
CID 54317531
2-amino-1-oxo-1-prop-2-enoylperoxy-3-sulfanylpropane-2-sulfonic acid
CID 170695241
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethoxy]acetyl] prop-2-enoate
CID 87618129
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
CID 153409815
CID 153409815
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
[ethenyl-methyl-(2,2,2-trifluoroacetyl)oxysilyl] 2,2,2-trifluoroacetate
CID 15864568
1,2,2,3,4,4-hexafluorobutyl prop-2-enoate;silane
CID 175090999

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) prop-2-eneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) prop-2-eneperoxoate (CID 140517984) is (2,2,2-trifluoroacetyl) prop-2-eneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) prop-2-eneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) prop-2-eneperoxoate is C=CC(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) prop-2-eneperoxoate?
The InChIKey is APTBNRHHLVFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O4/c1-2-3(9)11-12-4(10)5(6,7)8/h2H,1H2.
What are the key properties of (2,2,2-trifluoroacetyl) prop-2-eneperoxoate?
(2,2,2-trifluoroacetyl) prop-2-eneperoxoate has a molecular weight of 184.07 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) prop-2-eneperoxoate is sourced from PubChem (CID 140517984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).