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Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride

PubChem CID
6157
Structure
Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride_small.png
Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • NSC 90825
  • 64-60-8
  • BUTYROPHENONE, 4-(3-AZASPIRO(5.5)UNDEC-3-YL)-4'-FLUORO-, HYDROCHLORIDE
  • DTXSID20213978
  • 4-(3-Azaspiro(5.5)undec-3-yl)-4'-fluoro-butyrophenone hydrochloride
Molecular Weight
353.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(3-azaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H28FNO.ClH/c21-18-8-6-17(7-9-18)19(23)5-4-14-22-15-12-20(13-16-22)10-2-1-3-11-20;/h6-9H,1-5,10-16H2;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OOSPTPAVGQFOIZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H29ClFNO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

64-60-8

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
353.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
353.1921704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
353.1921704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
373
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 EPA DSSTox Classification

10 Information Sources

  1. ChemIDplus
    Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000064608
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  3. EPA DSSTox
    Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride
    https://comptox.epa.gov/dashboard/DTXSID20213978
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. Wikidata
    Butyrophenone, 4-(3-azaspiro(5.5)undec-3-yl)-4'-fluoro-, hydrochloride
    https://www.wikidata.org/wiki/Q83089677
  5. PubChem
CONTENTS