4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

C₆H₇F₃O₂CAS 17129-06-5168.12 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ether Ketone

Properties

Molecular formula: C₆H₇F₃O₂
Molar mass: 168.12 g/mol
Exact mass: 168.0398 Da
logP: 1.67Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

17129-06-5

SMILES

CCOC=CC(=O)C(F)(F)F

InChIKey

YKYIFUROKBDHCY-UHFFFAOYSA-N

InChI

InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one59938-06-6Defined stereoisomer

Similar compounds

(3E)-1,1,1-Trichloro-4-ethoxybut-3-en-2-one83124-74-763 % similar Ethyl 3-ethoxy-2-propenoate1001-26-950 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-950 % similar 3-Ethoxy-2-propenoyl chloride6191-99-748 % similar (E)-3-Ethoxyacrylic acid6192-01-448 % similar Ethyl trifluoroacetate383-63-147 % similar Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate571-55-145 % similar Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate1513-60-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl (2E)-4,4,4-trifluoro-2-butenoate25597-16-4 1-(Trifluoromethyl)cyclobutanecarboxylic acid277756-45-3 2,2,2-Trifluoroethyl methacrylate352-87-4

Elsewhere

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