3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile

C₁₀H₆F₃NO₂CAS 122454-46-0229.16 g/mol

Open in Covalent MOL file

Alkyl halide Ether Ketone Nitrile

Properties

Molecular formula: C₁₀H₆F₃NO₂
Molar mass: 229.16 g/mol
Exact mass: 229.0351 Da
logP: 2.68Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Identifiers

CAS number

122454-46-0

SMILES

C1=CC(=CC=C1C(=O)CC#N)OC(F)(F)F

InChIKey

IYZQGBBCANKWMX-UHFFFAOYSA-N

InChI

InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2

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Names and synonyms

1 names

4-(Trifluoromethoxy)benzoyl acetonitrile

Work with 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile

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-(Trifluoromethoxy)phenacyl bromide103962-10-362 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-958 % similar Benzoylacetonitrile614-16-456 % similar 4-(Trifluoromethoxy)benzoic acid330-12-150 % similar 4-Trifluoromethoxybenzoyl chloride36823-88-850 % similar 1-[4-(Trifluoromethoxy)phenyl]ethanone85013-98-550 % similar 2-Methyl-1-[4-(trifluoromethoxy)phenyl]-1-propanone56425-84-447 % similar 4-(Trifluoromethoxy)benzonitrile332-25-246 % similar

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

Same formula

6-(Trifluoromethoxy)-4-quinolinol175203-87-9 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid327-20-8 7-Amino-4-(trifluoromethyl)coumarin53518-15-3

Elsewhere

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