ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate

C12H13F3N2O2 — CID 91434354

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-3-19-11(18)8(2)16-17-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3/b17-16+
InChIKeyFTVBNYRHCHHYPP-WUKNDPDISA-N
MW274.24 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate

ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate (PubChem CID 91434354) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate
PubChem CID91434354
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-3-19-11(18)8(2)16-17-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3/b17-16+
InChIKeyFTVBNYRHCHHYPP-WUKNDPDISA-N
XLogP3.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate (CID 91434354) is ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate?
The InChIKey is FTVBNYRHCHHYPP-WUKNDPDISA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-3-19-11(18)8(2)16-17-10-6-4-9(5-7-10)12(13,14)15/h4-8H,3H2,1-2H3/b17-16+.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate?
ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate has a molecular weight of 274.24 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate is sourced from PubChem (CID 91434354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).