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    Nelonemdaz

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    2D Structure
    Also known as: Nelonemdaz, 640290-67-1, Neu2000, Neu-2000, Nelonemdaz [inn], Tp6pki8cqp
    Molecular Formula
    C15H8F7NO3
    Molecular Weight
    383.22  g/mol
    InChI Key
    HABROHXUHNHQMY-UHFFFAOYSA-N
    FDA UNII
    TP6PKI8CQP
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
    2.1.2 InChI
    InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
    2.1.3 InChI Key
    HABROHXUHNHQMY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1NCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F)C(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    TP6PKI8CQP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Neu2000

    2.3.2 Depositor-Supplied Synonyms

    1. Nelonemdaz

    2. 640290-67-1

    3. Neu2000

    4. Neu-2000

    5. Nelonemdaz [inn]

    6. Tp6pki8cqp

    7. Neu-2000-kl

    8. 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic Acid

    9. 2-hydroxy-5-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]amino]benzoic Acid

    10. 2-hydroxy-5-((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methylamino)benzoic Acid

    11. Benzoic Acid, 2-hydroxy-5-(((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methyl)amino)-

    12. Unii-tp6pki8cqp

    13. Schembl580229

    14. Sb17041

    15. Hy-106408

    16. Cs-0025740

    17. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic Acid

    18. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzylamino)benzoic Acid

    19. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino) Benzoic Acid

    20. 2-hydroxy-5-[2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino]-benzoic Acid

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 383.22 g/mol
    Molecular Formula C15H8F7NO3
    XLogP34.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass383.03924025 g/mol
    Monoisotopic Mass383.03924025 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity490
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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