2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate

C12H14F6N2O6 — CID 587577

IUPAC2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)CNC(=O)C(CC(=O)OCC(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6/c1-2-25-8(22)4-19-9(23)6(20-10(24)12(16,17)18)3-7(21)26-5-11(13,14)15/h6H,2-5H2,1H3,(H,19,23)(H,20,24)
InChIKeyZAQZYLGVTGXVLC-UHFFFAOYSA-N
MW396.24 g/mol
LogP0.21
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate

2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 587577) has the molecular formula C12H14F6N2O6 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID587577
Molecular FormulaC12H14F6N2O6
Molecular Weight396.24 g/mol
Exact Mass396.08
IUPAC Name2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCOC(=O)CNC(=O)C(CC(=O)OCC(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6/c1-2-25-8(22)4-19-9(23)6(20-10(24)12(16,17)18)3-7(21)26-5-11(13,14)15/h6H,2-5H2,1H3,(H,19,23)(H,20,24)
InChIKeyZAQZYLGVTGXVLC-UHFFFAOYSA-N
XLogP0.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 587577) is 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate is CCOC(=O)CNC(=O)C(CC(=O)OCC(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is ZAQZYLGVTGXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O6/c1-2-25-8(22)4-19-9(23)6(20-10(24)12(16,17)18)3-7(21)26-5-11(13,14)15/h6H,2-5H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate?
2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 396.24 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 587577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).