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Also known as: 54396-44-0, 3-amino-2-methylbenzotrifluoride, 2-methyl-3-trifluoromethylaniline, Benzenamine, 2-methyl-3-(trifluoromethyl)-, 3-(trifluoromethyl)-o-toluidine, 2-methyl-3-(trifluoromethyl)benzenamine
Molecular Formula
C8H8F3N
Molecular Weight
175.15  g/mol
InChI Key
TWLDBACVSHADLI-UHFFFAOYSA-N
FDA UNII
569607266B

CAS	54396-44-0
1 2D Structure

CAS	54396-44-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methyl-3-(trifluoromethyl)aniline
2.1.2 InChI
InChI=1S/C8H8F3N/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4H,12H2,1H3
2.1.3 InChI Key
TWLDBACVSHADLI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=CC=C1N)C(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
569607266B
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 54396-44-0

2. 3-amino-2-methylbenzotrifluoride

3. 2-methyl-3-trifluoromethylaniline

4. Benzenamine, 2-methyl-3-(trifluoromethyl)-

5. 3-(trifluoromethyl)-o-toluidine

6. 2-methyl-3-(trifluoromethyl)benzenamine

7. 3-trifluoromethyl-o-toluidine

8. Einecs 259-145-5

9. Mfcd00153216

10. Unii-569607266b

11. Dtxsid9057769

12. 2-methyl-3-trifluoromethyl Aniline

13. 569607266b

14. 2-methyl-3-trifluoromethyl-phenylamine

15. 2-methyl-3-(trifluoromethyl)phenylamine

16. 2-methyl-3(trifluoromethyl)aniline

17. Flunixin Impurity B

18. 2-methyl-3-trifluoro Methyl Aniline

19. Schembl330603

20. Trifluoromethyl Toluidine

21. Chembl3186056

22. Dtxcid0031558

23. Twldbacvshadli-uhfffaoysa-

24. 2-methyl-3-aminobenzo-trifluoride

25. 2-methyl-3-(trifluromethyl)aniline

26. Tox21_113763

27. Cl8400

28. Akos005257844

29. Ac-6879

30. Cs-w002448

31. Hy-w002448

32. Ps-8607

33. Sb37605

34. 2-methyl-3-aminobenzotrifluoride

35. 3-(trifluoromethyl)-2-methylbenzenamine

36. Ncgc00253636-01

37. Sy020386

38. 2-amino-6-(trifluoromethyl)toluene

39. 2-methyl-3-(trifluoromethyl)aniline, 95%

40. Cas-54396-44-0

41. Db-261304

42. A7904

43. Am20060332

44. M1328

45. Ns00056122

46. En300-99529

47. Sr-01000944805

48. Flunixin Meglumine Impurity B [ep Impurity]

49. Sr-01000944805-1

50. W-105631

51. Q27261389

52. Z1203162108

53. Flunixin Impurity B, European Pharmacopoeia (ep) Reference Standard

54. Inchi=1/c8h8f3n/c1-5-6(8(9,10)11)3-2-4-7(5)12/h2-4h,12h2,1h3

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 175.15 g/mol
Molecular Formula C8H8F3N
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area26
Heavy Atom Count12
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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