4,4,4-Trifluorobutanoic acid

C₄H₅F₃O₂CAS 406-93-9142.08 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₄H₅F₃O₂
Molar mass: 142.08 g/mol
Exact mass: 142.0242 Da
Melting point: 33.2 °C
Boiling point: 70 °C (at 12 Torr)
logP: 1.41Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Identifiers

CAS number

406-93-9

SMILES

O=C(O)CCC(F)(F)F

InChIKey

WTUCTMYLCMVYEX-UHFFFAOYSA-N

InChI

InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)

Weigh it out

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

Names and synonyms

3 names

Butanoic acid, 4,4,4-trifluoro-
Butyric acid, 4,4,4-trifluoro-
4,4,4-Trifluorobutyric acid

Work with 4,4,4-Trifluorobutanoic 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

Succinic acid110-15-652 % similar 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid34598-33-950 % similar 5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid232602-79-848 % similar 3-Fluoropropanoic acid461-56-348 % similar Glutaric acid110-94-148 % similar 2,2-Dimethylglutaric acid681-57-247 % similar Pimelic acid111-16-046 % similar Sebacic acid111-20-646 % similar

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

Same formula

Ethyl trifluoroacetate383-63-1

Elsewhere

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