CAS 54396-44-0

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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

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 Formula	C₈H₈F₃N
Molecular Weight	175.15 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26
Heavy Atom Count	12
Formal Charge	0
Complexity	155
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

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