ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate

C18H13F3N2O3 — CID 170698866

IUPACethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3/c1-2-26-17(25)15(23-22)13-5-3-4-6-14(13)16(24)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyQQUIHUMIXCCGTL-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate

ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate (PubChem CID 170698866) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate
PubChem CID170698866
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Nameethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O3/c1-2-26-17(25)15(23-22)13-5-3-4-6-14(13)16(24)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyQQUIHUMIXCCGTL-UHFFFAOYSA-N
XLogP3.52
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The IUPAC name of ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate (CID 170698866) is ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate is CCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
The InChIKey is QQUIHUMIXCCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-2-26-17(25)15(23-22)13-5-3-4-6-14(13)16(24)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate?
ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate has a molecular weight of 362.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[2-[4-(trifluoromethyl)benzoyl]phenyl]acetate is sourced from PubChem (CID 170698866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).