5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid

C₅H₅BrClF₃O₂CAS 232602-79-8269.44 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₅BrClF₃O₂
Molar mass: 269.44 g/mol
Exact mass: 267.9114 Da
logP: 2.74Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Identifiers

CAS number

232602-79-8

SMILES

O=C(O)CCC(F)(Cl)C(F)(F)Br

InChIKey

FLKLWPCROADJHL-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Pentanoic acid, 5-bromo-4-chloro-4,5,5-trifluoro-

Work with 5-Bromo-4-chloro-4,5,5-trifluoropentanoic 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

4,4,4-Trifluorobutanoic acid406-93-948 % similar 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecanoic acid34598-33-943 % similar Succinic acid110-15-637 % similar 2,2-Dimethylglutaric acid681-57-236 % similar 3-Chloropropionic acid107-94-835 % similar 3-Fluoropropanoic acid461-56-335 % similar 4,4'-Azobis(4-cyanopentanoic acid)2638-94-035 % similar Glutaric acid110-94-134 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook