AM20061086

Chemistry, 1 End Use API

Chemistry
1 End Use API

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

Also known as: 393-11-3, 5-amino-2-nitrobenzotrifluoride, 4-nitro-3-trifluoromethylaniline, 4-nitro-3-trifluoromethyl aniline, 3-amino-6-nitrobenzotrifluoride, 3-trifluoromethyl-4-nitroaniline

Molecular Formula

C₇H₅F₃N₂O₂

Molecular Weight

206.12 g/mol

InChI Key

UTKUVRNVYFTEHF-UHFFFAOYSA-N

FDA UNII

15YY91105I

1 2D Structure

AM20061086

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitro-3-(trifluoromethyl)aniline

2.1.2 InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2

2.1.3 InChI Key

UTKUVRNVYFTEHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

15YY91105I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-tfm-4-na

2. 3-trifluoromethyl-4-nitroanilide

2.3.2 Depositor-Supplied Synonyms

1. 393-11-3

2. 5-amino-2-nitrobenzotrifluoride

3. 4-nitro-3-trifluoromethylaniline

4. 4-nitro-3-trifluoromethyl Aniline

5. 3-amino-6-nitrobenzotrifluoride

6. 3-trifluoromethyl-4-nitroaniline

7. Benzenamine, 4-nitro-3-(trifluoromethyl)-

8. 2-nitro-5-amino Benzotrifluoride

9. 3-trifluoromethyl-4-nitroanilide

10. Nsc-10323

11. 4-nitro-3-trifluoromethyl-phenylamine

12. 15yy91105i

13. 4-nitro-3-(trifluoromethyl)aniline (flu-1)

14. Flu-1

15. Unii-15yy91105i

16. 4-nitro-3-(trifluoromethyl)benzenamine

17. 4-nitro-3-trifluoromethyl-aniline

18. Nsc10323

19. Einecs 206-884-6

20. Mfcd00014717

21. Nsc 10323

22. Nifeline

23. Nilutamide Impurity B

24. Ai3-26188

25. (4-nitro-3-trifluoromethylphenyl)amine

26. Dsstox_cid_31520

27. Dsstox_rid_97405

28. Dsstox_gsid_57731

29. Flutamide Related Compound A

30. Schembl172213

31. 2-nitro-5-aminobenzotrifluoride

32. 4-nitro-3-trifluoromethylanilin

33. Chembl3186805

34. Dtxsid7057731

35. Schembl15942955

36. 3-amino-6-nitro Benzotrifluoride

37. 5-amino-2-nitro Benzotrifluoride

38. 3-(trifluoromethyl)-4-nitroaniline

39. 4-nitro-3 (trifluoromethyl)aniline

40. Act11512

41. Zinc3888984

42. Tox21_113790

43. 3-amino-6-nitrotrifluoromethylbenzene

44. 4-nitro-3-(trifluoromethyl)aniline #

45. Akos001270344

46. Ac-3701

47. Cs-w015342

48. 2-nitro-5-amino-benzotrifluoride

49. Ncgc00253666-01

50. As-12019

51. Cas-393-11-3

52. 4-nitro-3-(trifluoromethyl)aniline, 98%

53. Flutamide Impurity A [ep Impurity]

54. Db-023965

55. Nilutamide Impurity B [ep Impurity]

56. A0377

57. A6583

58. Am20061086

59. Ft-0619987

60. En300-18456

61. Flutamide Related Compound A [usp-rs]

62. 393a113

63. Sr-01000944761

64. Flutamide Related Compound A [usp Impurity]

65. Sr-01000944761-1

66. W-106444

67. Q27251752

68. Z57965724

69. .alpha.,.alpha.,.alpha.-trifluoro-4-nitro-m-toluidine

70. Nilutamide Impurity B, European Pharmacopoeia (ep) Reference Standard

71. Flutamide Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅F₃N₂O₂
Molecular Weight	206.12 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	206.03031189 g/mol
Monoisotopic Mass	206.03031189 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	226
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

4-nitro-3-(trifluoromethyl)aniline has known human metabolites that include 2-amino-5-nitro-4-(trifluoromethyl)phenol and N-[4-nitro-3-(trifluoromethyl)phenyl]-acetamide.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560