chempirical

2,2-Bis(trifluoromethyl)propionic acid

C5H4F6O2CAS 45048-36-0210.08 g/mol

Open in Covalent MOL file
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Alkyl halideCarboxylic acid

Properties

Molecular formula
C5H4F6O2
Molar mass
210.08 g/mol
Exact mass
210.0115 Da
logP
2.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
45048-36-0
SMILES
CC(C(=O)O)(C(F)(F)F)C(F)(F)F
InChIKey
OIUKKVROQZMVDV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4F6O2/c1-3(2(12)13,4(6,7)8)5(9,10)11/h1H3,(H,12,13)

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Names and synonyms

1 names
  • 3,3,3-Trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid

Work with 2,2-Bis(trifluoromethyl)propionic 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

3,3,3-Trifluoro-2,2-dimethylpropanoic acid889940-13-060 % similar 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid114715-77-456 % similar (2S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid24435-45-856 % similar 3,3,3-Trifluoro-2-hydroxy-2-methylpropanoic acid374-35-656 % similar (R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid44864-47-356 % similar 2,2-Difluoropropanoic acid373-96-652 % similar Perfluoropropionic acid422-64-052 % similar 2-Fluoroisobutyric acid63812-15-752 % similar

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

Elsewhere

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