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A77 1726 (E/Z) Mixture

CAT: 0572-TRC-A771720-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A771720-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108605-62-5
Synonyms
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-trifluoromethylphenyl)crotonamide; 2-Cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide; A77 1726 (E/Z) Mixture; (EZ)-Teriflunomide; 2-Cyano-3-hydroxy-N-(4'-trifluoromethylphenyl)-crotone amide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O
Molecular Formula
C12 H9 F3 N2 O2
Molecular Weight
270.21
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)
Additionnal Information
IUPAC name: 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
CAS Number108605-62-5
PubChem CID54677977
IUPAC Name2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21
XLogP3.3
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity426
SMILES
CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
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)
InChIKey
UTNUDOFZCWSZMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Cyano-3-hydroxy-N-(4-trifluoromethylphenyl)crotonamide
CAS: 108605-62-5
CID: 54677977
Formula: C12H9F3N2O2
MW: 270.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.21
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass270.06161202
Monoisotopic Mass270.06161202
Topological Polar Surface Area73.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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