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Also known as: 654-70-6, 5-amino-2-cyanobenzotrifluoride, 4-cyano-3-trifluoromethylaniline, 4-amino-2-trifluoromethylbenzonitrile, 2-cyano-5-aminobenzotrifluoride, Benzonitrile, 4-amino-2-(trifluoromethyl)-
Molecular Formula
C8H5F3N2
Molecular Weight
186.13  g/mol
InChI Key
PMDYLCUKSLBUHO-UHFFFAOYSA-N
FDA UNII
L47D9XHC08

CAS 654-70-6
1 2D Structure

CAS 654-70-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-amino-2-(trifluoromethyl)benzonitrile
2.1.2 InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
2.1.3 InChI Key
PMDYLCUKSLBUHO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1N)C(F)(F)F)C#N
2.2 Other Identifiers
2.2.1 UNII
L47D9XHC08
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 654-70-6

2. 5-amino-2-cyanobenzotrifluoride

3. 4-cyano-3-trifluoromethylaniline

4. 4-amino-2-trifluoromethylbenzonitrile

5. 2-cyano-5-aminobenzotrifluoride

6. Benzonitrile, 4-amino-2-(trifluoromethyl)-

7. 4-cyano-3-(trifluoromethyl)aniline

8. 2-trifluoromethyl-4-aminobenzonitrile

9. Bicalutamide Aminobenzonitrile

10. L47d9xhc08

11. Mfcd00042155

12. Unii-l47d9xhc08

13. Bicalutamide Impurity D [ep]

14. 4-amino 2-trifluoromethyl Benzonitrile

15. 4-amino-2-trifluoromethyl Benzonitrile

16. Bicalutamide Impurity D

17. Bicalutamide Ep Impurity D

18. Ec 700-293-1

19. 4-amino-alpha,alpha,alpha-trifluoro-o-tolunitrile

20. Schembl110567

21. 5-amino2-cyanobenzotrifluoride

22. O-tolunitrile, 4-amino-alpha,alpha,alpha-trifluoro-

23. 4-cyano-3-trifluoromethylanilin

24. 5-aminno-2-cyanobenzotrifluoride

25. Pmdylcukslbuho-uhfffaoysa-

26. Dtxsid80215711

27. Pc1070l

28. 3-trifluoromethyl-4-cyano-aniline

29. 4-cyano-3-trifluoromethyl-aniline

30. Zinc162833

31. Act00952

32. Bcp01007

33. Cs-m3188

34. Stl480835

35. 4-amino-2-trifluromethyl Benzonitrile

36. 4-amino-2-trifluoromethyl-benzonitrile

37. 5-amino-2-cyanobenzotrifluoride-[d3]

38. Akos005063751

39. Ab01894

40. Ac-4021

41. Ps-8479

42. 4-amino-2-(trifluoromethyl)benzonitrile #

43. (2r)-2-hydroxyglutaric Acid Disodium Salt

44. Db-028680

45. A1213

46. A8877

47. Am20040963

48. Bicalutamide Impurity D [ep Impurity]

49. Ft-0619978

50. Ft-0652695

51. En300-92112

52. 4-amino-2-(trifluoromethyl)benzonitrile, 97%

53. 54a706

54. Q-100744

55. Q27282680

56. 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-o-tolunitrile

57. O-tolunitrile, 4-amino-.alpha.,.alpha.,.alpha.-trifluoro-

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 186.13 g/mol
Molecular Formula C8H5F3N2
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass186.04048265 g/mol
Monoisotopic Mass186.04048265 g/mol
Topological Polar Surface Area49.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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