ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate

C16H22F3N3O2 — CID 73427439

IUPACethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-6-24-15(23)12-7-8-14(13(9-12)16(17,18)19)20-21-22(10(2)3)11(4)5/h7-11H,6H2,1-5H3/b21-20+
InChIKeyGUVBZGBNNQJRGH-QZQOTICOSA-N
MW345.37 g/mol
LogP5.00
Rot. Bonds6

About ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate

ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate (PubChem CID 73427439) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
PubChem CID73427439
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nameethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3N3O2/c1-6-24-15(23)12-7-8-14(13(9-12)16(17,18)19)20-21-22(10(2)3)11(4)5/h7-11H,6H2,1-5H3/b21-20+
InChIKeyGUVBZGBNNQJRGH-QZQOTICOSA-N
XLogP5.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 55.00
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'}

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Related Compounds

ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3,5-bis(trifluoromethyl)benzoate
CID 73427504
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 3-(trifluoromethyl)-1-benzofuran-6-carboxylate
CID 166609325
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
4-[4-ethoxycarbonyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 151465294
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate (CID 73427439) is ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(/N=N/N(C(C)C)C(C)C)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate?
The InChIKey is GUVBZGBNNQJRGH-QZQOTICOSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-6-24-15(23)12-7-8-14(13(9-12)16(17,18)19)20-21-22(10(2)3)11(4)5/h7-11H,6H2,1-5H3/b21-20+.
What are the key properties of ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate?
ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate has a molecular weight of 345.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 73427439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).