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

C₁₂H₉F₃N₂O₂CAS 90357-51-0270.21 g/mol

Open in Covalent MOL file

Alkyl halide Epoxide Ether Nitrile

Properties

Molecular formula: C₁₂H₉F₃N₂O₂
Molar mass: 270.21 g/mol
Exact mass: 270.0616 Da
Melting point: 151–152 °C
logP: 2.95Crippen estimate
Polar surface area: 68.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled20% of notifiers
H302 Harmful if swallowed40% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation40% of notifiers
H317 May cause an allergic skin reaction40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H332 Harmful if inhaled20% of notifiers
H341 Suspected of causing genetic defects60% of notifiers
H351 Suspected of causing cancer60% of notifiers
H360 May damage fertility or the unborn child60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

90357-51-0

SMILES

CC1(C(O)=Nc2ccc(C#N)c(C(F)(F)F)c2)CO1

InChIKey

UQUQTWDUTIAAAY-UHFFFAOYSA-N

InChI

InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)

Weigh it out

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

Names and synonyms

5 names

2-Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-, (±)-
Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
2-Methyloxirane-2-carboxylic acid N-(4-cyano-3-trifluoromethylphenyl)amide
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

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

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

MK 2866841205-47-862 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide90357-53-257 % similar N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide90356-78-856 % similar (2S)-3-(4-Chloro-3-fluorophenoxy)-N-(4-cyano-3-(trifluoromethyl)phenyl)-2-hydroxy-2-methylpropanamide1010396-29-855 % similar Bicalutamide90357-06-553 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-448 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-345 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-443 % similar

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

Same formula

2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide108605-62-5 Teriflunomide163451-81-8 Leflunomide75706-12-6

Elsewhere

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