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

C₅H₇F₃O₂CAS 348-75-4156.10 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₇F₃O₂
Molar mass: 156.10 g/mol
Exact mass: 156.0398 Da
logP: 1.66Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

348-75-4

SMILES

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

InChIKey

FFZMMBKGTNDVRX-UHFFFAOYSA-N

InChI

InChI=1S/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

3-Trifluoromethylbutyric acid

Work with 4,4,4-Trifluoro-3-methylbutanoic 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-Amino-4,4,4-trifluorobutyric acid584-20-355 % similar 3-Methylbutanoic acid503-74-250 % similar 3-Methylglutaric acid626-51-750 % similar Ethyl 3-methyl-4,4,4-trifluorobutyrate95853-67-149 % similar 5,5,5-Trifluoroleucine2792-72-547 % similar Beta-hydroxybutyric acid300-85-647 % similar L-3-Hydroxybutyric acid6168-83-847 % similar 3-Hydroxybutyric acid625-71-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 3,3,3-trifluoropropionate352-23-8 Isopropyl trifluoroacetate400-38-4 3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-0 4,4,4-Trifluoro-2-methylbutanoic acid99783-23-0

Elsewhere

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