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2-Fluoro-N-(3-fluorobenzyl)aniline

PubChem CID
6422136
Structure
2-Fluoro-N-(3-fluorobenzyl)aniline_small.png
2-Fluoro-N-(3-fluorobenzyl)aniline_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Fluoro-N-(3-fluorobenzyl)aniline
  • 959050-05-6
  • 3-Fluorobenzylamine, N-(2-fluorophenyl)-
  • YOUXDSRXAQOLBB-UHFFFAOYSA-N
  • AKOS000239447
Molecular Weight
219.23 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Fluoro-N-(3-fluorobenzyl)aniline.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-N-[(3-fluorophenyl)methyl]aniline
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H11F2N/c14-11-5-3-4-10(8-11)9-16-13-7-2-1-6-12(13)15/h1-8,16H,9H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C(=C1)NCC2=CC(=CC=C2)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H11F2N
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
219.23 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
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
219.08595568 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
219.08595568 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
12 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
210
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
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 2011.04.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

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NIST Number
310454
Library
Main library
Total Peaks
54
m/z Top Peak
109
m/z 2nd Highest
219
m/z 3rd Highest
124
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Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

8 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3-Fluorobenzylamine, N-(2-fluorophenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    2-Fluoro-N-(3-fluorobenzyl)aniline
    https://spectrabase.com/spectrum/B2o4FuTjRQW
    N-(2-Fluorophenyl)-3-fluorobenzylamine
    https://spectrabase.com/spectrum/GYwTRL2b9kW
  3. PubChem
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