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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Schembl2555127, Dtxsid601135464, 99199-91-4, Ft-0662681
    Molecular Formula
    C18H20FNO2
    Molecular Weight
    301.4  g/mol
    InChI Key
    UWHPUMRASBVSQY-UHFFFAOYSA-N
    CAS 99199-91-4
    1 2D Structure

    CAS 99199-91-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(benzylamino)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
    2.1.2 InChI
    InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2
    2.1.3 InChI Key
    UWHPUMRASBVSQY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C=CC(=C2)F)OC1C(CNCC3=CC=CC=C3)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl2555127

    2. Dtxsid601135464

    3. 99199-91-4

    4. Ft-0662681

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 301.4 g/mol
    Molecular Formula C18H20FNO2
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass301.14780704 g/mol
    Monoisotopic Mass301.14780704 g/mol
    Topological Polar Surface Area41.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity335
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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