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1-(3,4-Dichlorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone

PubChem CID
61605625
Structure
1-(3,4-Dichlorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone_small.png
1-(3,4-Dichlorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone_3D_Structure.png
Molecular Formula
Synonyms
AKOS010869285
Molecular Weight
328.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-19
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(3,4-Dichlorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
CF3CH2-N(Pr)Gly-Ph(3,4-diCl)
Sequence
G

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

1-(3,4-dichlorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C13H14Cl2F3NO/c1-2-5-19(8-13(16,17)18)7-12(20)9-3-4-10(14)11(15)6-9/h3-4,6H,2,5,7-8H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

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

3.1.4 SMILES

CCCN(CC(=O)C1=CC(=C(C=C1)Cl)Cl)CC(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C13H14Cl2F3NO
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
328.15 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
327.0404539 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
327.0404539 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
325
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
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 2012.05.21)

6 Chemical Vendors

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS