3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile

C₉H₇F₃N₂OCAS 175277-71-1216.16 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

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

175277-71-1

SMILES

C1=CC(=O)N(C=C1C(F)(F)F)CCC#N

InChIKey

XPDYUFCKIKYSIY-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F3N2O/c10-9(11,12)7-2-3-8(15)14(6-7)5-1-4-13/h2-3,6H,1,5H2

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Names and synonyms

1 names

1-(2-Cyanoethyl)-5-(trifluoromethyl)-2(1H)-pyridone

Work with 3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)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-(Trifluoromethyl)benzeneacetonitrile2338-75-243 % similar 2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-539 % similar 2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide24522-30-338 % similar 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-837 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-737 % similar 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-136 % similar 2-Bromo-4-(trifluoromethyl)phenylacetonitrile474024-36-736 % similar 3,5-Bis(trifluoromethyl)benzeneacetonitrile85068-32-236 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile175277-60-8 4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzyl Alcohol87736-88-7

Elsewhere

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