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

PubChem CID
10225642
Structure
(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one_small.png
(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one_3D_Structure.png
(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one__Crystal_Structure.png
Molecular Formula
Synonyms
  • 287930-75-0
  • (R)-4-benzyl-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)morpholin-3-one
  • (2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
  • 3-Morpholinone, 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(phenylmethyl)-, (2R)-
  • (2R)-4-BENZYL-2-{(1R)-1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY}MORPHOLIN-3-ONE
Molecular Weight
447.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Associated Article
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KVPJNHLVRGUYGQ-BFUOFWGJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 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
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H19F6NO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

287930-75-0

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
447.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
447.12691244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
447.12691244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
38.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
583
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 EPA DSSTox Classification

8.2 PFAS and Fluorinated Organic Compounds in PubChem

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. The Cambridge Structural Database
  3. EPA DSSTox
    (2R)-4-Benzyl-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}morpholin-3-one
    https://comptox.epa.gov/dashboard/DTXSID90436990
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    (2R)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-4-(phenylmethyl)-3-morpholinone
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2WG4M45JWS
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wikidata
    (2R)-4-Benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
    https://www.wikidata.org/wiki/Q72440798
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS