chempirical

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

C11H8ClF3O3CAS 101987-86-4280.63 g/mol

Open in Covalent MOL file
OOOFClFF
Aryl halideEsterKetone

Properties

Molecular formula
C11H8ClF3O3
Molar mass
280.63 g/mol
Exact mass
280.0114 Da
logP
2.89Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
101987-86-4
SMILES
CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F
InChIKey
LZMXLCPYJNRWNQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3

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Work with Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

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

Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate94695-50-877 % similar Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-766 % similar Ethyl 2,3,4,5-tetrafluorobenzoate122894-73-948 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-447 % similar 3-Chloro-2,4,5-trifluorobenzoic acid101513-77-347 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-746 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-342 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-042 % similar

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

Elsewhere

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