2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate

C12H12F9NO6 — CID 59012966

IUPAC2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
SMILESO=C(CN(CC(=O)OCC(F)(F)F)CC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H12F9NO6/c13-10(14,15)4-26-7(23)1-22(2-8(24)27-5-11(16,17)18)3-9(25)28-6-12(19,20)21/h1-6H2
InChIKeyUKFRPBOYNPIFMN-UHFFFAOYSA-N
MW437.21 g/mol
LogP1.60
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate

2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate (PubChem CID 59012966) has the molecular formula C12H12F9NO6 and a molecular weight of 437.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
PubChem CID59012966
Molecular FormulaC12H12F9NO6
Molecular Weight437.21 g/mol
Exact Mass437.05
IUPAC Name2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
SMILESO=C(CN(CC(=O)OCC(F)(F)F)CC(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H12F9NO6/c13-10(14,15)4-26-7(23)1-22(2-8(24)27-5-11(16,17)18)3-9(25)28-6-12(19,20)21/h1-6H2
InChIKeyUKFRPBOYNPIFMN-UHFFFAOYSA-N
XLogP1.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate (CID 59012966) is 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate is O=C(CN(CC(=O)OCC(F)(F)F)CC(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate?
The InChIKey is UKFRPBOYNPIFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F9NO6/c13-10(14,15)4-26-7(23)1-22(2-8(24)27-5-11(16,17)18)3-9(25)28-6-12(19,20)21/h1-6H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate?
2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate has a molecular weight of 437.21 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate is sourced from PubChem (CID 59012966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).