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    CAS 158063-66-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 158063-66-2, 4-(trifluoromethyl)pyridine-3-carboxylic acid, 3-pyridinecarboxylic acid, 4-(trifluoromethyl)-, 4-trifluoromethylnicotinic acid, Tfna, 4-trifluoromethyl-nicotinic acid
    Molecular Formula
    C7H4F3NO2
    Molecular Weight
    191.11  g/mol
    InChI Key
    LMRJHNFECNKDKH-UHFFFAOYSA-N
    FDA UNII
    04F679X18B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(trifluoromethyl)pyridine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
    2.1.3 InChI Key
    LMRJHNFECNKDKH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CN=CC(=C1C(F)(F)F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    04F679X18B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 158063-66-2

    2. 4-(trifluoromethyl)pyridine-3-carboxylic Acid

    3. 3-pyridinecarboxylic Acid, 4-(trifluoromethyl)-

    4. 4-trifluoromethylnicotinic Acid

    5. Tfna

    6. 4-trifluoromethyl-nicotinic Acid

    7. 4-(trifluoromethyl)-3-pyridinecarboxylic Acid

    8. 4-trifluoromethylpyridine-3-carboxylic Acid

    9. Flonicamid (free Acid)

    10. Mfcd00082626

    11. 04f679x18b

    12. Flonicamid (free Acid) 100 Microg/ml In Acetonitrile

    13. Maybridge1_006267

    14. 4-(trifluoromethyl)nicotinicacid

    15. 4-trifluoromethyl Nicotinic Acid

    16. Unii-04f679x18b

    17. Schembl379950

    18. Hms559e19

    19. Zinc77309

    20. Dtxsid60380557

    21. 4-(trifluoromethyl)-nicotinic Acid

    22. Act02437

    23. Bcp26774

    24. Bbl100515

    25. Stl554309

    26. Akos005063385

    27. Ac-6898

    28. Cs-w019964

    29. Fs-1142

    30. Pb25961

    31. Sy007861

    32. 4-trifluoromethyl-3-pyridinecarboxylic Acid

    33. Db-011246

    34. 4-trifluoromethyl-3-pyridine Carboxylic Acid

    35. 4-trifluoromethyl-pyridine-3-carboxylic Acid

    36. Am20050841

    37. C2592

    38. Ft-0616933

    39. T2742

    40. 063t662

    41. 4-trifluoromethyl-3-pyridincarboxylic Acid

    42. 4-(trifluoromethyl)pyridine-3-carboxylic Acid, 98%

    43. Q-101056

    44. Q27247649

    45. 4-trifluoromethyl-nicotinic Acid;4-(trifluoromethyl)nicotinic Acid

    46. 2d 3d Load Save Zoom 4-(trifluoromethyl)nicotinic Acid

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 191.11 g/mol
    Molecular Formula C7H4F3NO2
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass191.01941286 g/mol
    Monoisotopic Mass191.01941286 g/mol
    Topological Polar Surface Area50.2 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity204
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1