An official website of the United States government

1-[4-(Trifluoromethyl)benzoyl]piperidine

PubChem CID
620616
Structure
1-[4-(Trifluoromethyl)benzoyl]piperidine_small.png
1-[4-(Trifluoromethyl)benzoyl]piperidine_3D_Structure.png
Molecular Formula
Synonyms
  • 1-[4-(Trifluoromethyl)benzoyl]piperidine
  • 411209-38-6
  • piperidin-1-yl-[4-(trifluoromethyl)phenyl]methanone
  • SMR000021076
  • Piperidin-1-yl(4-(trifluoromethyl)phenyl)methanone
Molecular Weight
257.25 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[4-(Trifluoromethyl)benzoyl]piperidine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

piperidin-1-yl-[4-(trifluoromethyl)phenyl]methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C13H14F3NO/c14-13(15,16)11-6-4-10(5-7-11)12(18)17-8-2-1-3-9-17/h4-7H,1-3,8-9H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ZZSDOSQRNQXQJJ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CCN(CC1)C(=O)C2=CC=C(C=C2)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H14F3NO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
257.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
257.10274856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
257.10274856 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
289
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
NIST Number
295072
Library
Main library
Total Peaks
156
m/z Top Peak
256
m/z 2nd Highest
173
m/z 3rd Highest
145
Thumbnail
Thumbnail
2 of 3
View All
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Wiley References

7.4 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 PFAS and Fluorinated Organic Compounds in PubChem

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Piperidin-1-yl-(4-trifluoromethyl-phenyl)-methanone
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    Piperidin-1-yl-(4-trifluoromethyl-phenyl)-methanone
    https://spectrabase.com/spectrum/Jw4cWiAgqqU
    Piperidin-1-yl-(4-trifluoromethyl-phenyl)-methanone
    https://spectrabase.com/spectrum/H4KqEMGqWvr
    piperidine, 1-[4-(trifluoromethyl)benzoyl]-
    https://spectrabase.com/spectrum/2biQ7TV0l5D
  5. 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/
  6. Wiley
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  9. PATENTSCOPE (WIPO)
CONTENTS