ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate

C14H16F8N2O6 — CID 4102259

IUPACethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H16F8N2O6/c1-3-29-7(25)5-23-9(27)11(15,16)13(19,20)14(21,22)12(17,18)10(28)24-6-8(26)30-4-2/h3-6H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyITFIMZSQTPYEAS-UHFFFAOYSA-N
MW460.27 g/mol
LogP0.89
Rot. Bonds11

About ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate

ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate (PubChem CID 4102259) has the molecular formula C14H16F8N2O6 and a molecular weight of 460.27 g/mol. Its IUPAC name is ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate
PubChem CID4102259
Molecular FormulaC14H16F8N2O6
Molecular Weight460.27 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC(=O)OCC
InChIInChI=1S/C14H16F8N2O6/c1-3-29-7(25)5-23-9(27)11(15,16)13(19,20)14(21,22)12(17,18)10(28)24-6-8(26)30-4-2/h3-6H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyITFIMZSQTPYEAS-UHFFFAOYSA-N
XLogP0.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate (CID 4102259) is ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate is CCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate?
The InChIKey is ITFIMZSQTPYEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8N2O6/c1-3-29-7(25)5-23-9(27)11(15,16)13(19,20)14(21,22)12(17,18)10(28)24-6-8(26)30-4-2/h3-6H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate?
ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate has a molecular weight of 460.27 g/mol, XLogP of 0.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl]amino]acetate is sourced from PubChem (CID 4102259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).