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2-(4-Fluorophenyl)piperazine dihydrochloride

PubChem CID
71742048
Structure
2-(4-Fluorophenyl)piperazine dihydrochloride_small.png
2-(4-Fluorophenyl)piperazine dihydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 65709-34-4
  • 2-(4-fluorophenyl)piperazine dihydrochloride
  • 2-(4-FLUOROPHENYL)PIPERAZINE 2HCL
  • 2-(4-fluorophenyl)piperazine;dihydrochloride
  • MFCD18207698
Molecular Weight
253.14 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-10-25
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(4-Fluorophenyl)piperazine dihydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-fluorophenyl)piperazine;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H13FN2.2ClH/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10;;/h1-4,10,12-13H,5-7H2;2*1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JELQVAKRTAIBQK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CNC(CN1)C2=CC=C(C=C2)F.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C10H15Cl2FN2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

65709-34-4

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
253.14 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
252.0596320 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
252.0596320 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
24.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
155
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

CONTENTS