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    Efavirenz Aminoalcohol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 209414-27-7, (s)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol, Efavirenz aminoalcohol, Efavirenz related compound a, (2s)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol, 154598-58-0
    Molecular Formula
    C13H11ClF3NO
    Molecular Weight
    289.68  g/mol
    InChI Key
    KEMUGFRERPPUHB-LBPRGKRZSA-N
    FDA UNII
    Z3E01963ZY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
    2.1.2 InChI
    InChI=1S/C13H11ClF3NO/c14-9-3-4-11(18)10(7-9)12(19,13(15,16)17)6-5-8-1-2-8/h3-4,7-8,19H,1-2,18H2/t12-/m0/s1
    2.1.3 InChI Key
    KEMUGFRERPPUHB-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    C1CC1C#CC(C2=C(C=CC(=C2)Cl)N)(C(F)(F)F)O
    2.1.5 Isomeric SMILES
    C1CC1C#C[C@](C2=C(C=CC(=C2)Cl)N)(C(F)(F)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    Z3E01963ZY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 209414-27-7

    2. (s)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

    3. Efavirenz Aminoalcohol

    4. Efavirenz Related Compound A

    5. (2s)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

    6. 154598-58-0

    7. (s)-2-(2-amino-5-chloro-phenyl)-4-cyclopropyl-1,1,1-trifluoro-but-3-yn-2-ol

    8. Z3e01963zy

    9. Efavirenz Impurity E

    10. Schembl524307

    11. Unii-z3e01963zy

    12. Chembl3344471

    13. Dtxsid30175119

    14. (-)-efavirenz Aminoalcohol

    15. Bcp28777

    16. Mfcd09751012

    17. Sd-573

    18. Zinc22054357

    19. Akos016003800

    20. Sb35277

    21. (s)-5-chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)benzenemethanol

    22. As-10054

    23. Cs-0341179

    24. Efavirenz Aminoalcohol [usp Impurity]

    25. Efavirenz Related Compound A [usp-rs]

    26. E80376

    27. 414a277

    28. A815040

    29. Efavirenz Impurity, Efavirenz Aminoalcohola-

    30. J-502340

    31. Q27294946

    32. (s)-1,1,1-trifluoro-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-3-butyne-2-ol

    33. (s)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluoro-3-butyn-2-ol

    34. (s)-4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl) Aniline

    35. (s)-4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)aniline

    36. (s)-5-chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl) Benzenemethanol

    37. (s)-5-chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)-benzenemethanol

    38. (s)-5-chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl)benzene Methanol

    39. 1-(2-amino-5-chlorophenyl)-1-(trifluoromethyl)-3-cyclopropyl-2-propyn-1-ol

    40. (.alpha.s)-2-amino-5-chloro-.alpha.-(cyclopropylethynyl)-.alpha.-(trifluoromethyl)benzenemethanol

    41. Benzenemethanol, 2-amino-5-chloro-.alpha.-(2-cyclopropylethynyl)-.alpha.-(trifluoromethyl)-, (.alpha.s)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 289.68 g/mol
    Molecular Formula C13H11ClF3NO
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass289.0481262 g/mol
    Monoisotopic Mass289.0481262 g/mol
    Topological Polar Surface Area46.2 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity409
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1