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Also known as: 200000-59-5, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, Schembl3592591, Dtxsid30469085
Molecular Formula
C27H26F7NO5S
Molecular Weight
609.6  g/mol
InChI Key
SQSDKFVTNMLFGV-YNXGUESPSA-N

CAS 200000-59-5
1 2D Structure

CAS 200000-59-5

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;4-methylbenzenesulfonic acid
2.1.2 InChI
InChI=1S/C20H18F7NO2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1
2.1.3 InChI Key
SQSDKFVTNMLFGV-YNXGUESPSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.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
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 200000-59-5

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

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

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

5. Schembl3592591

6. Dtxsid30469085

7. Amy32561

8. Bcp07703

9. Mfcd13183777

10. Akos015999500

11. Gs-2607

12. Cs-0162596

13. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine4-methylbenzenesulfonate

14. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine; 4-methylbenzene-1-sulfonic Acid

15. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

16. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

17. 321125-96-6

18. 4-methylbenzene-1-sulfonic Acid--(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine (1/1)

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 609.6 g/mol
Molecular Formula C27H26F7NO5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass609.14199124 g/mol
Monoisotopic Mass609.14199124 g/mol
Topological Polar Surface Area93.2 Ų
Heavy Atom Count41
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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