ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate

C14H12F6N2O2 — CID 141216761

IUPACethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1CC
InChIInChI=1S/C14H12F6N2O2/c1-3-8-9(11(22-21)12(23)24-4-2)5-7(13(15,16)17)6-10(8)14(18,19)20/h5-6H,3-4H2,1-2H3
InChIKeyJCIGRMOIEGDZAH-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.87
Rot. Bonds4

About ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate

ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate (PubChem CID 141216761) has the molecular formula C14H12F6N2O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate
PubChem CID141216761
Molecular FormulaC14H12F6N2O2
Molecular Weight354.25 g/mol
Exact Mass354.08
IUPAC Nameethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1CC
InChIInChI=1S/C14H12F6N2O2/c1-3-8-9(11(22-21)12(23)24-4-2)5-7(13(15,16)17)6-10(8)14(18,19)20/h5-6H,3-4H2,1-2H3
InChIKeyJCIGRMOIEGDZAH-UHFFFAOYSA-N
XLogP3.87
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate (CID 141216761) is ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)C(=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1CC.
What is the InChIKey of ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is JCIGRMOIEGDZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O2/c1-3-8-9(11(22-21)12(23)24-4-2)5-7(13(15,16)17)6-10(8)14(18,19)20/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 354.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 141216761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).