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CAS 171482-05-6
PharmaCompass
CAS 171482-05-6
Also known as: 171482-05-6, (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride, (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine hydrochloride, Ak-93502, Schembl14890138
Molecular Formula
C20H19ClF7NO2
Molecular Weight
473.816  g/mol
InChI Key
DWCCMKXSGCKMJF-YNXGUESPSA-N

1 2D Structure

CAS 171482-05-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride
2.1.2 InChI
InChI=1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
2.1.3 InChI Key
DWCCMKXSGCKMJF-YNXGUESPSA-N
2.1.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F.Cl
2.1.5 Isomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 171482-05-6

2. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine Hydrochloride

3. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine Hydrochloride

4. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine Hydrochloride

5. Ak-93502

6. Schembl14890138

7. Ctk8b4240

8. Dtxsid10435824

9. Molport-023-279-125

10. Anw-44478

11. Qc-588

12. Aprepitant Impurity 1 Enantiomer Hcl

13. Akos015995122

14. Akos015999565

15. Acn-028876

16. Am84603

17. An-4962

18. Api0005691

19. Ls30277

20. Rl02205

21. Ac-25506

22. Ds-17845

23. Sc-67591

24. Ax8221324

25. Db-001104

26. Kb-206494

27. Tx-015597

28. Ft-0686948

29. St24020270

30. 729a790

31. J-500977

32. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]

33. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(4-fluorophenyl)morpholine Hydrochloride

34. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine Hcl

35. (2r,3s)-2-[(1r)-l-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-morpholine Hydrochloride

36. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine--hydrogen Chloride (1/1)

37. Arr-[2a(r*), 3a]]-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl) Morpholine Hydrochloride

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 473.816 g/mol
Molecular Formula C20H19ClF7NO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass473.099 g/mol
Monoisotopic Mass473.099 g/mol
Topological Polar Surface Area30.5 A^2
Heavy Atom Count31
Formal Charge0
Complexity526
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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