CAS 90357-51-0

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4 End Use APIs
15 Related Intermediates

Chemistry

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Also known as: 90357-51-0, N-[4-cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide, Oxiranecarboxamide, n-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-, Bicalutamide epoxide impurity

Molecular Formula

C₁₂H₉F₃N₂O₂

Molecular Weight

270.21 g/mol

InChI Key

UQUQTWDUTIAAAY-UHFFFAOYSA-N

1 2D Structure

CAS 90357-51-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

2.1.2 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)

2.1.3 InChI Key

UQUQTWDUTIAAAY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(CO1)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 90357-51-0

2. N-[4-cyano-3-(trifluoromethyl)phenyl]methacrylamide Epoxide

3. N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide

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

5. Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-

6. Bicalutamide Epoxide Impurity

7. 4-cyano-n-(2,3-epoxy-2-methylpropionyl)-3-trifluoromethylaniline

8. Mfcd08460201

9. N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxirane Carboxamide

10. N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-oxirane-2-carboxamide

11. 1,2-epoxy-2-methyl-n-[4-cyano-3-(trifluoromethyl)-phenyl]propionamide

12. Schembl202481

13. Dtxsid60436169

14. Akos015900542

15. Ac-1069

16. Ds-3154

17. Sy033473

18. Am20041370

19. C3607

20. Cs-0153887

21. 357c510

22. Q-100884

23. N-[4-cyano-3-trifluoromethylphenyl]-2-methyloxiranecaboxamide

24. Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxirane Carboxamide

25. N-[3-(trifluoromethyl)-4-cyanophenyl]-2-methyloxirane-2-carboxamide

26. 2-methyl-oxirane-2-carboxylic Acid (4-cyano-3-trifluoromethyl-phenyl)-amide

27. N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarbox-amide

28. N-(4-cyano-3-(trifluoromethyl)phenyl)methacrylamide;n-(4-cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₉F₃N₂O₂
Molecular Weight	270.21 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	270.06161202 g/mol
Monoisotopic Mass	270.06161202 g/mol
Topological Polar Surface Area	65.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1