4-(trifluoromethyldiazenyl)benzoic acid

C8H5F3N2O2 — CID 21236546

IUPAC4-(trifluoromethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/C(F)(F)F)cc1
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)13-12-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,14,15)/b13-12+
InChIKeyDXPNQNBGQBOJFA-OUKQBFOZSA-N
MW218.13 g/mol
LogP2.99
Rot. Bonds2

About 4-(trifluoromethyldiazenyl)benzoic acid

4-(trifluoromethyldiazenyl)benzoic acid (PubChem CID 21236546) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 4-(trifluoromethyldiazenyl)benzoic acid.

Molecular Properties

Compound Name4-(trifluoromethyldiazenyl)benzoic acid
PubChem CID21236546
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name4-(trifluoromethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/C(F)(F)F)cc1
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)13-12-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,14,15)/b13-12+
InChIKeyDXPNQNBGQBOJFA-OUKQBFOZSA-N
XLogP2.99
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-(trifluoromethyldiazenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyldiazenyl)benzoic acid?
The IUPAC name of 4-(trifluoromethyldiazenyl)benzoic acid (CID 21236546) is 4-(trifluoromethyldiazenyl)benzoic acid.
What is the SMILES notation for 4-(trifluoromethyldiazenyl)benzoic acid?
The canonical SMILES for 4-(trifluoromethyldiazenyl)benzoic acid is O=C(O)c1ccc(/N=N/C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethyldiazenyl)benzoic acid?
The InChIKey is DXPNQNBGQBOJFA-OUKQBFOZSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c9-8(10,11)13-12-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,14,15)/b13-12+.
What are the key properties of 4-(trifluoromethyldiazenyl)benzoic acid?
4-(trifluoromethyldiazenyl)benzoic acid has a molecular weight of 218.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyldiazenyl)benzoic acid is sourced from PubChem (CID 21236546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).