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    CAS 694499-26-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 273.30 g/mol
    Molecular Formula C13H18F3N3
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass273.14528207 g/mol
    Monoisotopic Mass273.14528207 g/mol
    Topological Polar Surface Area32.5 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity287
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1