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

C7H4F3N3O4 — CID 12901591

IUPAC2,4-dinitro-6-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H4F3N3O4/c8-7(9,10)4-1-3(12(14)15)2-5(6(4)11)13(16)17/h1-2H,11H2
InChIKeyVBXPHDBFAZDZOB-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.10
Rot. Bonds2

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

2,4-dinitro-6-(trifluoromethyl)aniline (PubChem CID 12901591) has the molecular formula C7H4F3N3O4 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2,4-dinitro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-6-(trifluoromethyl)aniline
PubChem CID12901591
Molecular FormulaC7H4F3N3O4
Molecular Weight251.12 g/mol
Exact Mass251.02
IUPAC Name2,4-dinitro-6-(trifluoromethyl)aniline
SMILESNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C7H4F3N3O4/c8-7(9,10)4-1-3(12(14)15)2-5(6(4)11)13(16)17/h1-2H,11H2
InChIKeyVBXPHDBFAZDZOB-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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-(trifluoromethyl)aniline?
The IUPAC name of 2,4-dinitro-6-(trifluoromethyl)aniline (CID 12901591) is 2,4-dinitro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4-dinitro-6-(trifluoromethyl)aniline?
The canonical SMILES for 2,4-dinitro-6-(trifluoromethyl)aniline is Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2,4-dinitro-6-(trifluoromethyl)aniline?
The InChIKey is VBXPHDBFAZDZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O4/c8-7(9,10)4-1-3(12(14)15)2-5(6(4)11)13(16)17/h1-2H,11H2.
What are the key properties of 2,4-dinitro-6-(trifluoromethyl)aniline?
2,4-dinitro-6-(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 2,4-dinitro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 12901591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).