CAS 694499-26-8

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Also known as: 694499-26-8, 4-(4-methylpiperazinomethyl)-3-(trifluoromethyl)aniline, 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline, Kfw56ne7ft, Benzenamine, 4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)-, 4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethylaniline

Molecular Formula

C₁₃H₁₈F₃N₃

Molecular Weight

273.30 g/mol

InChI Key

ZMWAZMYBMAAMAW-UHFFFAOYSA-N

FDA UNII

KFW56NE7FT

1 2D Structure

CAS 694499-26-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

2.1.2 InChI

InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3

2.1.3 InChI Key

ZMWAZMYBMAAMAW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)CC2=C(C=C(C=C2)N)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

KFW56NE7FT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 694499-26-8

2. 4-(4-methylpiperazinomethyl)-3-(trifluoromethyl)aniline

3. 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

4. Kfw56ne7ft

5. Benzenamine, 4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)-

6. 4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethylaniline

7. Chembl4483515

8. Mfcd09909924

9. Ap24592

10. Ap-24592

11. 4-((4-methylpiperazin-1-yl)methyl)-3-trifluoromethylphenylamine

12. 4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)benzenamine

13. Benzenamine, 4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)-

14. Unii-kfw56ne7ft

15. Schembl273351

16. Dtxsid60676604

17. 4-[(4-methyl-1-piperazinyl)methyl]-3-(trifluoromethyl)aniline

18. Albb-031336

19. Bcp08490

20. Cs-m1483

21. Bdbm50515022

22. Zinc72194394

23. Akos015902377

24. Am85295

25. Sb17752

26. As-18507

27. Sy012662

28. Db-074172

29. Ft-0698854

30. A851925

31. Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

32. 3-trifluoromethyl-4-(4-methylpiperazin-1-ylmethyl)-aniline

33. 4-(4-methylpiperazin-1-ylmethyl)-3-trifluoromethyl-aniline

34. 4((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline

35. 4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-aniline

36. 4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenylamine

37. Benzenamine,4-((4-methyl-1-piperazinyl)methyl)-3-(trifluoromethyl)-

38. 4-((4-methylpiperazin-1-yl)methyl)-3-trifluoromethylphenylamine;4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline

2.4 Create Date

2010-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈F₃N₃
Molecular Weight	273.30 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	273.14528207 g/mol
Monoisotopic Mass	273.14528207 g/mol
Topological Polar Surface Area	32.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	287
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