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3-Fluoro-4-Methylbenzenecarboximidamide

PubChem CID
2737377
Structure
3-Fluoro-4-Methylbenzenecarboximidamide_small.png
3-Fluoro-4-Methylbenzenecarboximidamide_3D_Structure.png
Molecular Formula
Synonyms
  • 3-Fluoro-4-Methylbenzenecarboximidamide
  • 785754-37-2
  • 3-fluoro-4-methylbenzene-1-carboximidamide
  • Maybridge3_007493
  • 3-fluoro-4-methylbenzimidamide
Molecular Weight
152.17 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Fluoro-4-Methylbenzenecarboximidamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-fluoro-4-methylbenzenecarboximidamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C8H9FN2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H3,10,11)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=N)N)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H9FN2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 Nikkaji Number

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
152.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
152.07497646 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
152.07497646 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
49.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
158
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
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 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Interactions and Pathways

8.1 Protein Bound 3D Structures

8.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 PFAS and Fluorinated Organic Compounds in PubChem

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

CONTENTS