An official website of the United States government

1-(3-Fluorophenyl)-2-(pyrrolidin-1-yl)-hexan-1-one

PubChem CID
164946382
Structure
1-(3-Fluorophenyl)-2-(pyrrolidin-1-yl)-hexan-1-one_small.png
1-(3-Fluorophenyl)-2-(pyrrolidin-1-yl)-hexan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • DTXSID801343013
  • PD130660
  • 1-(3-fluorophenyl)-2-(pyrrolidin-1-yl)-hexan-1-one
Molecular Weight
263.35 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2022-09-30
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(3-Fluorophenyl)-2-(pyrrolidin-1-yl)-hexan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-fluorophenyl)-2-pyrrolidin-1-ylhexan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H22FNO/c1-2-3-9-15(18-10-4-5-11-18)16(19)13-7-6-8-14(17)12-13/h6-8,12,15H,2-5,9-11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCC(C(=O)C1=CC(=CC=C1)F)N2CCCC2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H22FNO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 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
263.35 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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
263.16854249 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
263.16854249 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
288
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
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
CAY-2023-186-0
Catalog Number
<a href=https://www.caymanchem.com/product/31341>31341</a>
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

7 Classification

7.1 EPA DSSTox Classification

7.2 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

CONTENTS