CAS 171482-05-6

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Also known as: 171482-05-6, (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, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochloride, (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(4-fluorophenyl)morpholine hydrochloride, Schembl14890138

Molecular Formula

C₂₀H₁₉ClF₇NO₂

Molecular Weight

473.8 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-[(1r)-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. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(4-fluorophenyl)morpholine Hydrochloride

6. Schembl14890138

7. Dtxsid10435824

8. (3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine Hydrochloride

9. Mfcd22689159

10. Akos015995122

11. Akos015999565

12. Am84603

13. S10990

14. Ac-25506

15. Ds-17845

16. Db-001104

17. Cs-0158204

18. 729a790

19. A850791

20. J-500977

21. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine Hcl

22. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholinehydrochloride

23. (2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine--hydrogen Chloride (1/1)

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

25. Morpholine,2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,hydrochloride, (2r,3s)-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉ClF₇NO₂
Molecular Weight	473.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	473.0992537 g/mol
Monoisotopic Mass	473.0992537 g/mol
Topological Polar Surface Area	30.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2