1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one

2.1.2 InChI

InChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19-/m1/s1

2.1.3 InChI Key

KVPJNHLVRGUYGQ-BFUOFWGJSA-N

2.1.4 Canonical SMILES

CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(=O)N(CCO2)CC3=CC=CC=C3

2.1.5 Isomeric SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2C(=O)N(CCO2)CC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 287930-75-0

2. (r)-4-benzyl-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one

3. (2r)-4-benzyl-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}morpholin-3-one

4. (r)-4-benzyl-2-((r)-1-(3,5-bis(trifluoromethyl)-phenyl)ethoxy)morpholin-3-one

5. (2r)-4-benzyl-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one

6. Schembl23421475

7. Dtxsid90436990

8. Bcp21361

9. Mfcd22494935

10. Akos015999459

11. Am84892

12. Mg-0724

13. (r)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-benzylmorpholin-3-one

14. Cs-0450624

15. 3-morpholinone, 2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(phenylmethyl)-, (2r)-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉F₆NO₃
Molecular Weight	447.4 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	38.8
Heavy Atom Count	31
Formal Charge	0
Complexity	583
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

287930-75-0

287930-75-0

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