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    CAS 61718-80-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 61718-80-7, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one, 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one, (4-methoxybutyl)(4-trifluoromethylphenyl)methanone, Fluvoxamine (ketone)
    Molecular Formula
    C13H15F3O2
    Molecular Weight
    260.25  g/mol
    InChI Key
    VYKSRLDHXQURKA-UHFFFAOYSA-N
    FDA UNII
    8D8A03845N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
    2.1.2 InChI
    InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
    2.1.3 InChI Key
    VYKSRLDHXQURKA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    8D8A03845N
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 61718-80-7

    2. 5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone

    3. 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one

    4. 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

    5. (4-methoxybutyl)(4-trifluoromethylphenyl)methanone

    6. Fluvoxamine (ketone)

    7. 5-methoxy-4'-(trifluoromethyl)valerophenone

    8. 5-methoxy-4-trifluoromethyl Valerophenone

    9. 8d8a03845n

    10. 1-pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-

    11. 5-methoxy-1-(4-(trifluoromethyl)phenyl)-1-pentanone

    12. 5-methoxy-1-[4-(trifluoromethyl)-phenyl]pentan-1-one

    13. 1-pentanone, 5-methoxy-1-(4-(trifluoromethyl)phenyl)-

    14. Unii-8d8a03845n

    15. Fluvoxamine Impurity D

    16. Ec 425-000-1

    17. Schembl2671567

    18. Dtxsid60210724

    19. Bcp10170

    20. Mfcd06658173

    21. Zinc16158744

    22. Akos005064032

    23. Ac-1407

    24. Ps-7367

    25. 5-methoxy-4'-trifluoromethylvalerophenone

    26. Db-001107

    27. Cs-0103012

    28. Ft-0640783

    29. C75897

    30. Omega-methoxy-4'-(trifluoromethyl)valerophenone

    31. 718m807

    32. Fluvoxamine Maleate Impurity D [ep Impurity]

    33. Q-101520

    34. 5-methoxy-1-[4-(trifluoromethyl)-phenyl]-1-pentanone

    35. Q27270215

    36. 5-methoxy-4'-(trifluoromethyl)valerophenone Ketone

    37. 5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one;fluvoxketone

    38. Fluvoxamine Maleate Impurity, 5-methoxy-4'-(trifluoromethyl)valerophenone Ketone- [usp Impurity]

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 260.25 g/mol
    Molecular Formula C13H15F3O2
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass260.10241420 g/mol
    Monoisotopic Mass260.10241420 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity256
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1