3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid

C₅H₇F₃O₃CAS 338-03-4172.10 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₇F₃O₃
Molar mass: 172.10 g/mol
Exact mass: 172.0347 Da
logP: 0.77Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed14.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

338-03-4

SMILES

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

InChIKey

JCJGOWYCFRASTM-UHFFFAOYSA-N

InChI

InChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

4,4,4-Trifluoro-3-hydroxy-3-methylbutanoic acid

Work with 3-Hydroxy-3-methyl-4,4,4-trifluorobutyric 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

3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid1547-36-057 % similar 3,3,3-Trifluoropropionic acid2516-99-650 % similar 3-Hydroxy-3-methylglutaric acid503-49-150 % similar 3-Hydroxyisovaleric acid625-08-150 % similar 3,3-Dimethylbutanoic acid1070-83-348 % similar 3,3-Dimethylglutaric acid4839-46-748 % similar (R)-(-)-Citramalic acid6236-10-844 % similar 3-Ethyl-3-methylpentanedioic acid5345-01-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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