Isopropyl 4,4,4-trifluoroacetoacetate

C₇H₉F₃O₃CAS 175230-50-9198.14 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₇H₉F₃O₃
Molar mass: 198.14 g/mol
Exact mass: 198.0504 Da
logP: 1.46Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
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

175230-50-9

SMILES

CC(C)OC(=O)CC(=O)C(F)(F)F

InChIKey

XLBGYZLICFMDDS-UHFFFAOYSA-N

InChI

InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3

Weigh it out

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

Work with Isopropyl 4,4,4-trifluoroacetoacetate

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

Similar compounds

Diisopropyl malonate13195-64-761 % similar Methyl 4,4,4-trifluoroacetoacetate83643-84-959 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-656 % similar Isopropyl acetoacetate542-08-552 % similar Hexafluoroacetylacetone1522-22-150 % similar Isopropyl trifluoroacetate400-38-450 % similar Diisopropyl succinate924-88-950 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-747 % similar

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

Same formula

Ethyl 2-methyl-4,4,4-trifluoroacetoacetate344-00-3

Elsewhere

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