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N-(2,3-difluorophenyl)-2,3-difluorobenzamide

PubChem CID
60620730
Structure
N-(2,3-difluorophenyl)-2,3-difluorobenzamide_small.png
N-(2,3-difluorophenyl)-2,3-difluorobenzamide_3D_Structure.png
N-(2,3-difluorophenyl)-2,3-difluorobenzamide__Crystal_Structure.png
Molecular Formula
Synonyms
  • AKOS008898559
  • N-(2,3-difluorophenyl)-2,3-difluorobenzamide
Molecular Weight
269.19 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2,3-difluorophenyl)-2,3-difluorobenzamide.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Mondal, Pradip Kumar; Chopra, Deepak. Crystal structure landscape of conformationally flexible organo-fluorine compounds. CrystEngComm 2016;18(1):48-. DOI: 10.1039/C5CE01721A
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
5.0295 Å
b
8.8380 Å
c
24.4547 Å
α
90 °
β
90 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0489

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,3-difluorophenyl)-2,3-difluorobenzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H7F4NO/c14-8-4-1-3-7(11(8)16)13(19)18-10-6-2-5-9(15)12(10)17/h1-6H,(H,18,19)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=C(C(=C1)F)F)C(=O)NC2=C(C(=CC=C2)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H7F4NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.19 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
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
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
269.04637650 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
269.04637650 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
328
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 2019.01.04)

5 Chemical Vendors

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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