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    CAS 830346-46-8

    PharmaCompass
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    2D Structure
    Also known as: 830346-46-8, [2-fluoro-6-(trifluoromethyl)phenyl]methylurea, N4jsg57pwf, N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]urea, 1-(2-fluoro-6-(trifloromethyl)benzyl)urea, N-[2-fluoro-6-(trifluoromethyl)benzyl]urea
    Molecular Formula
    C9H8F4N2O
    Molecular Weight
    236.17  g/mol
    InChI Key
    NLKRQVSNIXWLBR-UHFFFAOYSA-N
    FDA UNII
    N4JSG57PWF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-fluoro-6-(trifluoromethyl)phenyl]methylurea
    2.1.2 InChI
    InChI=1S/C9H8F4N2O/c10-7-3-1-2-6(9(11,12)13)5(7)4-15-8(14)16/h1-3H,4H2,(H3,14,15,16)
    2.1.3 InChI Key
    NLKRQVSNIXWLBR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)F)CNC(=O)N)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    N4JSG57PWF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 830346-46-8

    2. [2-fluoro-6-(trifluoromethyl)phenyl]methylurea

    3. N4jsg57pwf

    4. N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]urea

    5. 1-(2-fluoro-6-(trifloromethyl)benzyl)urea

    6. N-[2-fluoro-6-(trifluoromethyl)benzyl]urea

    7. Mfcd12546644

    8. Urea, [[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-

    9. (2-fluoro-6-trifluoromethyl-benzyl)-urea

    10. 1-[2-fluoro-6-(trifluoromethyl)benzyl]urea

    11. N-(2-fluoro-6-(trifluoromethyl)benzyl)urea

    12. N-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)urea

    13. N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}urea

    14. Urea, ((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-

    15. Urea, N-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-

    16. Urea, N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-

    17. Elagolix Intermediate 3

    18. Unii-n4jsg57pwf

    19. Schembl1642074

    20. Dtxsid30621904

    21. Amy16507

    22. Bcp17301

    23. Zinc35973428

    24. Fluoro-6-(trifluoromethyl)benzyl)urea

    25. Akos015890798

    26. Ds-7162

    27. Sb67297

    28. Ac-31334

    29. Sy060970

    30. J-503013

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 236.17 g/mol
    Molecular Formula C9H8F4N2O
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass236.05727553 g/mol
    Monoisotopic Mass236.05727553 g/mol
    Topological Polar Surface Area55.1 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity256
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1