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1,2,3,4,5-Pentafluoro-6-(4-phenylbuta-1,3-dien-1-yl)benzene

PubChem CID
71444573
Structure
1,2,3,4,5-Pentafluoro-6-(4-phenylbuta-1,3-dien-1-yl)benzene_small.png
1,2,3,4,5-Pentafluoro-6-(4-phenylbuta-1,3-dien-1-yl)benzene_3D_Structure.png
Molecular Formula
Synonyms
  • 56693-03-9
  • DTXSID20853338
  • 1,2,3,4,5-Pentafluoro-6-(4-phenylbuta-1,3-dien-1-yl)benzene
Molecular Weight
296.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-22
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,2,3,4,5-Pentafluoro-6-(4-phenylbuta-1,3-dien-1-yl)benzene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3,4,5-pentafluoro-6-(4-phenylbuta-1,3-dienyl)benzene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H9F5/c17-12-11(13(18)15(20)16(21)14(12)19)9-5-4-8-10-6-2-1-3-7-10/h1-9H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)C=CC=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

C16H9F5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

56693-03-9

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.3
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
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
296.06244110 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
296.06244110 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
359
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
2
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 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 PFAS and Fluorinated Organic Compounds in PubChem

9 Information Sources

CONTENTS