2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile

C₉H₇F₃N₂OCAS 175277-60-8216.16 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₉H₇F₃N₂O
Molar mass: 216.16 g/mol
Exact mass: 216.0510 Da
logP: 1.78Crippen estimate
Polar surface area: 45.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

175277-60-8

SMILES

N#CCCn1cccc(C(F)(F)F)c1=O

InChIKey

CQBBWSPMEJVWQE-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2

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Names and synonyms

1 names

1(2H)-Pyridinepropanenitrile, 2-oxo-3-(trifluoromethyl)-

Work with 2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile

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

2-(Trifluoromethyl)benzeneacetonitrile3038-47-944 % similar 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-638 % similar 2Pz-cn23996-12-538 % similar 1,2-Bis(trifluoromethyl)benzene433-95-436 % similar 2-(Trifluoromethyl)benzonitrile447-60-936 % similar 1-Cyanoethyl-2-methylimidazole23996-55-634 % similar 1-[2-(Trifluoromethyl)phenyl]ethanone17408-14-933 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-633 % similar

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

Elsewhere

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