2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate

C12H12F9NO6 — CID 587991

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

About 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate

2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 587991) has the molecular formula C12H12F9NO6 and a molecular weight of 437.21 g/mol. Its IUPAC name is 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate
PubChem CID587991
Molecular FormulaC12H12F9NO6
Molecular Weight437.21 g/mol
Exact Mass437.05
IUPAC Name2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCN(CCOC(=O)C(F)(F)F)CCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F9NO6/c13-10(14,15)7(23)26-4-1-22(2-5-27-8(24)11(16,17)18)3-6-28-9(25)12(19,20)21/h1-6H2
InChIKeyJRKLOANAMREFAQ-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-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate (CID 587991) is 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate is O=C(OCCN(CCOC(=O)C(F)(F)F)CCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is JRKLOANAMREFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F9NO6/c13-10(14,15)7(23)26-4-1-22(2-5-27-8(24)11(16,17)18)3-6-28-9(25)12(19,20)21/h1-6H2.
What are the key properties of 2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate?
2-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate 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-[bis[2-(2,2,2-trifluoroacetyl)oxyethyl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 587991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).