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Benzenamine, N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)-

PubChem CID
3014621
Structure
Benzenamine, N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)-_small.png
Benzenamine, N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)-_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Trifluoromethyl-2,6-dinitro-N,N-dimethylaniline
  • Benzenamine, N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)-
  • 10156-75-9
  • N,N-Dimethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine
  • p-Toluidine, alpha,alpha,alpha-trifluoro-N,N-dimethyl-2,6-dinitro-
Molecular Weight
279.17 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenamine, N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C9H8F3N3O4/c1-13(2)8-6(14(16)17)3-5(9(10,11)12)4-7(8)15(18)19/h3-4H,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

CN(C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H8F3N3O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

10156-75-9

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

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
279.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.6
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
8
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
279.04669023 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
279.04669023 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
94.9 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
339
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 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 PFAS and Fluorinated Organic Compounds in PubChem

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS