2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide

C₁₂H₉F₃N₂O₂CAS 108605-62-5270.21 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Amide Nitrile

Properties

Molecular formula: C₁₂H₉F₃N₂O₂
Molar mass: 270.21 g/mol
Exact mass: 270.0616 Da
logP: 3.00Crippen estimate
Polar surface area: 73.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P273, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number

108605-62-5

SMILES

CC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

InChIKey

UTNUDOFZCWSZMS-UHFFFAOYSA-N

InChI

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)

Weigh it out

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

Names and synonyms

3 names

2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-
2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide
2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

Work with 2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Teriflunomide163451-81-8

Similar compounds

2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide24522-30-347 % similar (4-(Trifluoromethyl)phenyl)thiourea1736-72-741 % similar N-(Chloroacetyl)-4-(trifluoromethyl)aniline2707-23-541 % similar 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide206761-90-239 % similar 3,3-Bis(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile116492-97-838 % similar 3',5'-Bis(trifluoromethyl)acetanilide16143-84-338 % similar 4-Trifluoromethylphenylhydrazine368-90-137 % similar 4-(Trifluoromethyl)benzoic acid455-24-337 % similar

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

Same formula

Leflunomide75706-12-6 N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide90357-51-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook