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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 461-82-5, 4-trifluoromethoxyaniline, Benzenamine, 4-(trifluoromethoxy)-, 4-trifluoromethoxy-phenylamine, 4-(trifluoromethoxy)benzenamine, P-trifluoromethoxyaniline

Molecular Formula

C₇H₆F₃NO

Molecular Weight

177.12 g/mol

InChI Key

XUJFOSLZQITUOI-UHFFFAOYSA-N

FDA UNII

P40L42CVF6

1 2D Structure

P-Trifluoromethoxyaniline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(trifluoromethoxy)aniline

2.1.2 InChI

InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2

2.1.3 InChI Key

XUJFOSLZQITUOI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1N)OC(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

P40L42CVF6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-tfmea

2. 4-trifluoromethoxyaniline

2.3.2 Depositor-Supplied Synonyms

1. 461-82-5

2. 4-trifluoromethoxyaniline

3. Benzenamine, 4-(trifluoromethoxy)-

4. 4-trifluoromethoxy-phenylamine

5. 4-(trifluoromethoxy)benzenamine

6. P-trifluoromethoxyaniline

7. Alpha,alpha,alpha-trifluoro-p-anisidine

8. 4-trifluoromethoxyphenylamine

9. P-aminotrifluoromethoxybenzene

10. P40l42cvf6

11. P-aminophenyl Trifluoromethyl Ether

12. Unii-p40l42cvf6

13. Einecs 207-317-5

14. Mfcd00041314

15. 4trifluoromethoxyaniline

16. 4-trifluoromethoxyanilin

17. P-trifluromethoxy Aniline

18. 4-trifluromethoxy Aniline

19. Paratrifluoromethoxyaniline

20. P-trifluoromethoxy Aniline

21. 4-trifluoromethoxy Aniline

22. 4-trifluoromethoxy-aniline

23. 4-(trifluormethoxy)aniline

24. Para-trifluoromethoxyaniline

25. Ec 207-317-5

26. 4-(triflouromethoxy)aniline

27. Schembl5073

28. 4-(trifluormethoxy)-aniline

29. Timtec1_005779

30. A,a,a-trifluoro-p-anisidine

31. 4-(trifluoro Methoxy)aniline

32. 4-(trifluoromethoxy)-aniline

33. 4-trifluoromethoxy Phenylamine

34. 4-trifluoromethoxyphenyl Amine

35. Para-(trifluoromethoxy)aniline

36. 4-[(trifluoromethyl)oxy]aniline

37. 4-(trifluoromethoxy)-benzenamine

38. Xujfoslzqituoi-uhfffaoysa-

39. Zinc81472

40. Dtxsid70196722

41. 4-(trifluoro-methoxy)-benzenamine

42. [4-(trifluoromethoxy)phenyl]amine

43. Hms1550g15

44. P-(trifluoromethoxy)aniline

45. 4-(trifluoromethoxy)aniline, 98%

46. Act00172

47. Bcp24463

48. Stk400146

49. Akos000119641

50. Cs-w017380

51. Ps-8570

52. Sdccgmls-0066269.p001

53. Ncgc00173519-01

54. Db-024093

55. Am20040521

56. Ft-0616870

57. Riluzole Related Compound A [usp-rs]

58. T1345

59. A937646

60. Riluzole Related Compound A [usp Impurity]

61. W-106098

62. Q27286099

63. F2190-0445

64. P-anisidine, .alpha.,.alpha.,.alpha.-trifluoro-

65. Z1245735286

66. Riluzole Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₆F₃NO
Molecular Weight	177.12 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	177.04014830 g/mol
Monoisotopic Mass	177.04014830 g/mol
Topological Polar Surface Area	35.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	140
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