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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 683221-00-3, 3-amino-3-(3-trifluoromethyl-phenyl)-propan-1-ol, 3-amino-3-[3-(trifluoromethyl)phenyl]-1-propanol, Bionet2_001406, Schembl381257, Hms1367p20
    Molecular Formula
    C10H12F3NO
    Molecular Weight
    219.20  g/mol
    InChI Key
    AITWXNLDCLFQPJ-UHFFFAOYSA-N
    CAS 683221-00-3
    1 2D Structure

    CAS 683221-00-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-amino-3-[3-(trifluoromethyl)phenyl]propan-1-ol
    2.1.2 InChI
    InChI=1S/C10H12F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(14)4-5-15/h1-3,6,9,15H,4-5,14H2
    2.1.3 InChI Key
    AITWXNLDCLFQPJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)C(F)(F)F)C(CCO)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 683221-00-3

    2. 3-amino-3-(3-trifluoromethyl-phenyl)-propan-1-ol

    3. 3-amino-3-[3-(trifluoromethyl)phenyl]-1-propanol

    4. Bionet2_001406

    5. Schembl381257

    6. Hms1367p20

    7. Mfcd03412708

    8. Akos011675178

    9. Cs-0238934

    10. Sr-01000306981

    11. 10w-0861

    12. Sr-01000306981-1

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 219.20 g/mol
    Molecular Formula C10H12F3NO
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass219.08709849 g/mol
    Monoisotopic Mass219.08709849 g/mol
    Topological Polar Surface Area46.2 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity196
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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