N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide

C₁₂H₉F₃N₂OCAS 90357-53-2254.21 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Nitrile

Properties

Molecular formula: C₁₂H₉F₃N₂O
Molar mass: 254.21 g/mol
Exact mass: 254.0667 Da
Melting point: 137–139 °C
logP: 3.74Crippen estimate
Polar surface area: 56.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 616-158-00-4), via PubChem.

Precautionary statements

P260, P273, P319, P391, P501

Identifiers

CAS number

90357-53-2

SMILES

C=C(C)C(O)=Nc1ccc(C#N)c(C(F)(F)F)c1

InChIKey

HHWDZLSGDDXUSM-UHFFFAOYSA-N

InChI

InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)

Weigh it out

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

Names and synonyms

3 names

2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

Work with N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide

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

N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-057 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-451 % similar MK 2866841205-47-849 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide90356-78-849 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-348 % similar Bicalutamide90357-06-546 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-446 % similar 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Acetyl-5(3)-phenyl-3(5)-(trifluoromethyl)pyrazole198348-94-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook