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    CAS 201677-59-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 201677-59-0, (r)-n-(2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl)formamide, N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide, (r)-n-[2-benzyloxy-5-(2-bromo-1-hydroxy-ethyl)-phenyl]-formamide, (r)-n-[2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl]formamide, N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-(phenylmethoxy)phenyl]formamide
    Molecular Formula
    C16H16BrNO3
    Molecular Weight
    350.21  g/mol
    InChI Key
    HKSUZIIGCSOMPX-HNNXBMFYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
    2.1.2 InChI
    InChI=1S/C16H16BrNO3/c17-9-15(20)13-6-7-16(14(8-13)18-11-19)21-10-12-4-2-1-3-5-12/h1-8,11,15,20H,9-10H2,(H,18,19)/t15-/m0/s1
    2.1.3 InChI Key
    HKSUZIIGCSOMPX-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(CBr)O)NC=O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)COC2=C(C=C(C=C2)[C@H](CBr)O)NC=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 201677-59-0

    2. (r)-n-(2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl)formamide

    3. N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide

    4. (r)-n-[2-benzyloxy-5-(2-bromo-1-hydroxy-ethyl)-phenyl]-formamide

    5. (r)-n-[2-(benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl]formamide

    6. N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-(phenylmethoxy)phenyl]formamide

    7. Mfcd11053534

    8. Schembl274550

    9. Dtxsid40456769

    10. Lt0055

    11. Zinc38298278

    12. Ds-15523

    13. Cs-0158607

    14. 677b590

    15. A879799

    16. Q-101036

    17. (r)-2-bromo-1-(3-formamido-4-benzyloxyphenyl)ethanol

    18. N-[2-benzyloxy-5-(2-bromo-1-(r)-hydroxyethyl)phenyl]formamide

    19. N-{2-(benzyloxy)-5-[(1r)-2-bromo-1-hydroxyethyl]phenyl}formamide

    20. (r)-n-[2-benzyloxy-5-(2-bromo-1-hydroxy-ethyl) -phenyl]-formamide

    21. Formamide, N-[5-[(1r)-2-bromo-1-hydroxyethyl]-2-(phenylmethoxy)phenyl]-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 350.21 g/mol
    Molecular Formula C16H16BrNO3
    XLogP32.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass349.03136 g/mol
    Monoisotopic Mass349.03136 g/mol
    Topological Polar Surface Area58.6 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity310
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1