chempirical

4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

C5H4F6O3CAS 1547-36-0226.07 g/mol

Open in Covalent MOL file
OHOHOFFFFFF
AlcoholAlkyl halideCarboxylic acid

Properties

Molecular formula
C5H4F6O3
Molar mass
226.07 g/mol
Exact mass
226.0065 Da
Melting point
89–89.5 °C
logP
1.32Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
1547-36-0
SMILES
O=C(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey
NOHJBOWARMTILE-UHFFFAOYSA-N
InChI
InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)

Weigh it out

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

Names and synonyms

4 names
  • Butanoic acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-
  • Butyric acid, 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)-
  • 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid
  • 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

Work with 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

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

2,2-Difluorobutanedioic acid665-31-647 % similar 1,1-Cyclopentanediacetic acid16713-66-946 % similar 1,1-Cyclohexanediacetic acid4355-11-745 % similar 3-Hydroxy-3-methylglutaric acid503-49-145 % similar 3-Hydroxyisovaleric acid625-08-145 % similar Citric acid77-92-943 % similar 3,3-Dimethylbutanoic acid1070-83-343 % similar 3,3-Dimethylglutaric acid4839-46-743 % similar

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

Elsewhere

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