Rel-(1R,3R)-3-(2-Chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylic acid

C9H10ClF3O2CAS 72748-35-7242.62 g/mol

Open in Covalent MOL file
OOHClFFF
AlkeneAlkyl halideCarboxylic acidVinyl halide

Properties

Molecular formula
C9H10ClF3O2
Molar mass
242.62 g/mol
Exact mass
242.0321 Da
logP
3.03Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Stereocentres
R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
72748-35-7
SMILES
CC1(C)[C@H](C(=O)O)[C@@H]1C=C(Cl)C(F)(F)F
InChIKey
SPVZAYWHHVLPBN-APVHJGEINA-N
InChI
InChI=1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/s2

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Names and synonyms

3 names
  • Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethyl-, (1R,3R)-rel-
  • Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, cis-
  • Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, (1R,3R)-rel-

Work with Rel-(1R,3R)-3-(2-Chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylic 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

(1R,3S)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid55701-03-665 % similar Permethric acid55701-05-865 % similar Bifenthrin82657-04-341 % similar trans-Bifenthtin83322-02-541 % similar 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl chloride52314-67-740 % similar Cyhalothrin68085-85-840 % similar Cyhalothrin91465-08-640 % similar (S)-3,3-Dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid666832-71-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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