1,1,1-Trifluoroacetylacetone

C₅H₅F₃O₂CAS 367-57-7154.09 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₅H₅F₃O₂
Molar mass: 154.09 g/mol
Exact mass: 154.0242 Da
Density: 1.27 g/mL
Boiling point: 106 °C
logP: 1.10Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

367-57-7

SMILES

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

InChIKey

SHXHPUAKLCCLDV-UHFFFAOYSA-N

InChI

InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

Weigh it out

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

Names and synonyms

6 names

2,4-Pentanedione, 1,1,1-trifluoro-
1,1,1-Trifluoro-2,4-pentanedione
1,1,1-(Trifluoroacetyl)acetone
(Trifluoroacetyl)acetone
NSC 9455
1,1,1-Trifluoroacetylacetonate

Work with 1,1,1-Trifluoroacetylacetone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexafluoroacetylacetone1522-22-164 % similar 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione22767-90-458 % similar Ethyl 4,4,4-trifluoroacetoacetate372-31-647 % similar 1,1,1-Trifluoro-6-methyl-2,4-heptanedione461-92-747 % similar 3-Bromo-1,1,1-trifluoro-2-propanone431-35-644 % similar 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione720-94-542 % similar 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-741 % similar Trifluoroacetone421-50-138 % similar

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

Same formula

α-Trifluoromethylvinyl acetate2247-91-8 1-(Trifluoromethyl)cyclopropanecarboxylic acid277756-46-4 Allyl trifluoroacetate383-67-5 2,2,2-Trifluoroethyl acrylate407-47-6 4,4,4-Trifluoro-3-methyl-2-butenoic acid69056-67-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia