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ethyl 3,3,3-trifluoro-N-propanoylalaninate

PubChem CID
4341681
Structure
ethyl 3,3,3-trifluoro-N-propanoylalaninate_small.png
ethyl 3,3,3-trifluoro-N-propanoylalaninate_3D_Structure.png
Molecular Formula
Synonyms
  • ethyl 3,3,3-trifluoro-N-propanoylalaninate
  • STK367544
  • AKOS003319437
  • AKOS022066824
Molecular Weight
227.18 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-14
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ethyl 3,3,3-trifluoro-N-propanoylalaninate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
propionyl-DL-Ala(F3)-OEt
Sequence
X
IUPAC
N-propionyl-3,3,3-trifluoro-DL-alanine ethyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

ethyl 3,3,3-trifluoro-2-(propanoylamino)propanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C8H12F3NO3/c1-3-5(13)12-6(8(9,10)11)7(14)15-4-2/h6H,3-4H2,1-2H3,(H,12,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

DMQSTVIOYLFAJS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCC(=O)NC(C(=O)OCC)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C8H12F3NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.18 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
227.07692773 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
227.07692773 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
240
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2019.01.04)

5 Spectral Information

5.1 1D NMR Spectra

5.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Classification

8.1 PFAS and Fluorinated Organic Compounds in PubChem

9 Information Sources

CONTENTS