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ACTIVE PHARMA INGREDIENTS

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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

Efavirenz Aminoalcohol

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 Formula	C₁₃H₁₁ClF₃NO
Molecular Weight	289.68 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	289.0481262 g/mol
Monoisotopic Mass	289.0481262 g/mol
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	409
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1