2,6-dinitro-4-(trifluoromethyl)aniline

C7H4F3N3O4 — CID 9936

IUPAC2,6-dinitro-4-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKeyVACNDKUQVLNNLD-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.10
Rot. Bonds2

About 2,6-dinitro-4-(trifluoromethyl)aniline

2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 9936) has the molecular formula C7H4F3N3O4 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID9936
Molecular FormulaC7H4F3N3O4
Molecular Weight251.12 g/mol
Exact Mass251.02
IUPAC Name2,6-dinitro-4-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKeyVACNDKUQVLNNLD-UHFFFAOYSA-N
XLogP2.10
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethalfluralin
CID 41381
4-Amino-2,6-Dinitrotoluene
CID 29574
2-Amino-4,6-Dinitrotoluene
CID 37182
3,4-Dinitrotoluene
CID 11883
3,5-Dinitrotoluene
CID 12067
4-Methyl-2-nitroaniline
CID 6978
6-Nitro-m-toluidine
CID 11356
Benzenamine, 2-nitro-4-(trifluoromethyl)-
CID 67865
Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
4-Methyl-2,6-dinitroaniline
CID 22892
3-Methyl-2,4,6-trinitroaniline
CID 96572
2-Amino-3,5-dinitrobenzonitrile
CID 89765

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-4-(trifluoromethyl)aniline (CID 9936) is 2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-4-(trifluoromethyl)aniline is Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is VACNDKUQVLNNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2.
What are the key properties of 2,6-dinitro-4-(trifluoromethyl)aniline?
2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 251.12 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 9936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).