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

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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-6-(trifluoromethyl)phenylacetonitrile179946-34-038 % similar 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-638 % similar 2Pz-cn23996-12-538 % similar 1,2-Bis(trifluoromethyl)benzene433-95-436 % similar 2,6-Bis(trifluoromethyl)benzonitrile25753-25-736 % similar 2-(Trifluoromethyl)benzonitrile447-60-936 % similar 1-Cyanoethyl-2-methylimidazole23996-55-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile175277-71-1 4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzyl Alcohol87736-88-7

Elsewhere

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