5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione

C₁₂H₁₀ClFO₂CAS 175136-88-6240.66 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₁₂H₁₀ClFO₂
Molar mass: 240.66 g/mol
Exact mass: 240.0353 Da
logP: 2.88Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
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

175136-88-6

SMILES

O=C1CC(=O)CC(c2c(F)cccc2Cl)C1

InChIKey

RDLKECGYLPSQFO-UHFFFAOYSA-N

InChI

InChI=1S/C12H10ClFO2/c13-10-2-1-3-11(14)12(10)7-4-8(15)6-9(16)5-7/h1-3,7H,4-6H2

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Names and synonyms

1 names

1,3-Cyclohexanedione, 5-(2-chloro-6-fluorophenyl)-

Work with 5-(2-Chloro-6-fluorophenyl)-1,3-cyclohexanedione

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

5-(4-Fluorophenyl)-1,3-cyclohexanedione55579-72-145 % similar 5-Phenylcyclohexane-1,3-dione493-72-145 % similar 5-(2-Furyl)cyclohexane-1,3-dione1774-11-441 % similar 2-Chloro-6-fluorobenzoyl chloride79455-63-341 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-741 % similar 2-Chloro-6-fluorobenzoic acid434-75-340 % similar 2'-Chloro-6'-fluoroacetophenone87327-69-340 % similar 1-Chloro-2-fluorobenzene348-51-640 % similar

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

Elsewhere

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