[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate

C6H6F6N2O3 — CID 87223457

IUPAC[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F6N2O3/c7-5(8,9)1-14-3(15)2(13)17-4(16)6(10,11)12/h2H,1,13H2,(H,14,15)
InChIKeyBYNAERWGWSDDRO-UHFFFAOYSA-N
MW268.11 g/mol
LogP0.06
Rot. Bonds3

About [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate

[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate (PubChem CID 87223457) has the molecular formula C6H6F6N2O3 and a molecular weight of 268.11 g/mol. Its IUPAC name is [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate
PubChem CID87223457
Molecular FormulaC6H6F6N2O3
Molecular Weight268.11 g/mol
Exact Mass268.03
IUPAC Name[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F6N2O3/c7-5(8,9)1-14-3(15)2(13)17-4(16)6(10,11)12/h2H,1,13H2,(H,14,15)
InChIKeyBYNAERWGWSDDRO-UHFFFAOYSA-N
XLogP0.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate (CID 87223457) is [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate?
The InChIKey is BYNAERWGWSDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6N2O3/c7-5(8,9)1-14-3(15)2(13)17-4(16)6(10,11)12/h2H,1,13H2,(H,14,15).
What are the key properties of [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate?
[1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate has a molecular weight of 268.11 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87223457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).