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(E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine

PubChem CID
12643124
Structure
(E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine_small.png
(E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine_3D_Structure.png
(E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine__Crystal_Structure.png
Molecular Formula
Synonyms
  • 78161-64-5
  • (E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine
  • DTXSID60505425
  • N-(pentafluorobenzylidine)-p-methylaniline
Molecular Weight
285.21 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(E)-N-(4-Methylphenyl)-1-(pentafluorophenyl)methanimine.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Adamson, A.J.; Archambeau, Y.; Banks, R.E.; Beagley, B.; Helliwell, M.; Pritchard, R.G.; Tipping, A.E.. p-Methyl-N-(pentafluorobenzylidene)aniline (1), 1,2,3,4-tetrafluoro-7-methoxyacridine (2), 1,2,3,4,7-pentafluoroacridine (3) and 3-(p-methylanilino)-1,2,4-trifluoro-7-methylacridine (4): four molecules representing key stages in the one-pot synthesis of 1,2,3,4-tetrafluoroacridines by treating pentafluorobenzaldehyde with para-substituted anilines. Acta Crystallographica Section C 1994;50(6):967-971. DOI: 10.1107/S010827019400003X
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
7.437 Å
b
13.176 Å
c
6.210 Å
α
92.00 °
β
96.90 °
γ
91.76 °
Z
2
Z'
1

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-methylphenyl)-1-(2,3,4,5,6-pentafluorophenyl)methanimine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H8F5N/c1-7-2-4-8(5-3-7)20-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-6H,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC=C(C=C1)N=CC2=C(C(=C(C(=C2F)F)F)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H8F5N
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

78161-64-5

2.3.2 DSSTox Substance ID

2.3.3 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
285.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.1
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
285.05769007 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
285.05769007 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
12.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
326
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 2021.05.07)

5 Chemical Vendors

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

CONTENTS