ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate

C17H15BrF3N3O2 — CID 53261306

IUPACethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C)c2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C17H15BrF3N3O2/c1-3-26-16(25)11-7-8-15(14(18)9-11)22-23-24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3/b23-22+
InChIKeyHTIRLKYOPNRYPP-GHVJWSGMSA-N
MW430.22 g/mol
LogP5.78
Rot. Bonds5

About ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate

ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate (PubChem CID 53261306) has the molecular formula C17H15BrF3N3O2 and a molecular weight of 430.22 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate
PubChem CID53261306
Molecular FormulaC17H15BrF3N3O2
Molecular Weight430.22 g/mol
Exact Mass429.03
IUPAC Nameethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C)c2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C17H15BrF3N3O2/c1-3-26-16(25)11-7-8-15(14(18)9-11)22-23-24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3/b23-22+
InChIKeyHTIRLKYOPNRYPP-GHVJWSGMSA-N
XLogP5.78
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.22
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate 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 ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate (CID 53261306) is ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/N(C)c2cccc(C(F)(F)F)c2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate?
The InChIKey is HTIRLKYOPNRYPP-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H15BrF3N3O2/c1-3-26-16(25)11-7-8-15(14(18)9-11)22-23-24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3/b23-22+.
What are the key properties of ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate?
ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate has a molecular weight of 430.22 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[N-methyl-3-(trifluoromethyl)anilino]diazenyl]benzoate is sourced from PubChem (CID 53261306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).