chempirical

Teriflunomide

C12H9F3N2O2CAS 163451-81-8270.21 g/mol

Open in Covalent MOL file
HONOHNFFF
AlkeneAlkyl halideAmideNitrile

Properties

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
163451-81-8
SMILES
C/C(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey
UTNUDOFZCWSZMS-YFHOEESVSA-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)/b10-7-

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Names and synonyms

11 names
  • 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (2Z)-
  • 2-Butenamide, 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-, (Z)-
  • (2Z)-2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-2-butenamide
  • A 77-1726
  • A 1726
  • Flucyamide
  • SU 20
  • HMR 1726
  • A 771726
  • Aubagio
  • Femorix

Work with Teriflunomide

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.

2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide108605-62-5

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