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n-(1,3-Benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide

PubChem CID
293382
Structure
n-(1,3-Benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide_small.png
n-(1,3-Benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide_3D_Structure.png
Molecular Formula
Synonyms
  • n-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide
  • 40135-88-4
  • NSC159938
  • SCHEMBL19529617
  • DTXSID50303679
Molecular Weight
367.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
n-(1,3-Benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H16F3NO4/c19-18(20,21)17(24)22(8-7-12-1-4-14(23)5-2-12)10-13-3-6-15-16(9-13)26-11-25-15/h1-6,9,23H,7-8,10-11H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FVOHWJUBZNYSHR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1OC2=C(O1)C=C(C=C2)CN(CCC3=CC=C(C=C3)O)C(=O)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H16F3NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

40135-88-4

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 NSC 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
367.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
367.10314248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
367.10314248 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
59 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
480
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
0
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

6.3 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 PFAS and Fluorinated Organic Compounds in PubChem

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    n-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide
    https://comptox.epa.gov/dashboard/DTXSID50303679
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. 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/
  5. Wikidata
    n-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-n-[2-(4-hydroxyphenyl)ethyl]acetamide
    https://www.wikidata.org/wiki/Q82049082
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
  9. NCBI
CONTENTS