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    CAS 171482-05-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 171482-05-6, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride, (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine hydrochloride, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride, (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride, Schembl14890138
    Molecular Formula
    C20H19ClF7NO2
    Molecular Weight
    473.8  g/mol
    InChI Key
    DWCCMKXSGCKMJF-YNXGUESPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
    2.1.3 InChI Key
    DWCCMKXSGCKMJF-YNXGUESPSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F.Cl
    2.1.5 Isomeric SMILES
    C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 171482-05-6

    2. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine Hydrochloride

    3. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine Hydrochloride

    4. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride

    5. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(4-fluorophenyl)morpholine Hydrochloride

    6. Schembl14890138

    7. Dtxsid10435824

    8. (3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine Hydrochloride

    9. Mfcd22689159

    10. Akos015995122

    11. Akos015999565

    12. Am84603

    13. S10990

    14. Ac-25506

    15. Ds-17845

    16. Db-001104

    17. Cs-0158204

    18. 729a790

    19. A850791

    20. J-500977

    21. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine Hcl

    22. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholinehydrochloride

    23. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine--hydrogen Chloride (1/1)

    24. Arr-[2a(r*), 3a]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl) Morpholine Hydrochloride

    25. Morpholine,2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride, (2r,3s)-

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 473.8 g/mol
    Molecular Formula C20H19ClF7NO2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass473.0992537 g/mol
    Monoisotopic Mass473.0992537 g/mol
    Topological Polar Surface Area30.5 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity526
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2