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n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide

PubChem CID
537845
Structure
n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide_small.png
n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide_3D_Structure.png
Molecular Formula
Synonyms
  • n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide
  • NFGYIEFGZBBGBB-UHFFFAOYSA-N
  • n-Hexyl-N-[4-(trifluoroacetyl)phenyl]butanamide #
Molecular Weight
343.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-hexyl-N-[4-(2,2,2-trifluoroacetyl)phenyl]butanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C18H24F3NO2/c1-3-5-6-7-13-22(16(23)8-4-2)15-11-9-14(10-12-15)17(24)18(19,20)21/h9-12H,3-8,13H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NFGYIEFGZBBGBB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCCCN(C1=CC=C(C=C1)C(=O)C(F)(F)F)C(=O)CCC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C18H24F3NO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
343.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
343.17591349 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
343.17591349 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
402
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
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NIST Number
194853
Library
Main library
Total Peaks
145
m/z Top Peak
43
m/z 2nd Highest
71
m/z 3rd Highest
202
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2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. 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
    n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    N-HEXYL-N-(4-TRIFLUOROACETYLPHENYL)BUTYRAMIDE
    https://spectrabase.com/spectrum/6K0V1YPtCZV
    n-Hexyl-N-(4-trifluoroacetyl-phenyl)-butyramide
    https://spectrabase.com/spectrum/LNr3NpxdfAd
  3. PubChem
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