[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate

C6H8F6N2O3 — CID 131730267

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC(=O)NCC(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c5-4(6,7)2-9-3(10)1-8;3-2(4,5)1(6)7/h1-2,8H2,(H,9,10);(H,6,7)
InChIKeyPHLLKUGCLRWDBL-UHFFFAOYSA-N
MW270.13 g/mol
LogP-1.79
Rot. Bonds2

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 131730267) has the molecular formula C6H8F6N2O3 and a molecular weight of 270.13 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate
PubChem CID131730267
Molecular FormulaC6H8F6N2O3
Molecular Weight270.13 g/mol
Exact Mass270.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CC(=O)NCC(F)(F)F
InChIInChI=1S/C4H7F3N2O.C2HF3O2/c5-4(6,7)2-9-3(10)1-8;3-2(4,5)1(6)7/h1-2,8H2,(H,9,10);(H,6,7)
InChIKeyPHLLKUGCLRWDBL-UHFFFAOYSA-N
XLogP-1.79
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate (CID 131730267) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is PHLLKUGCLRWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O.C2HF3O2/c5-4(6,7)2-9-3(10)1-8;3-2(4,5)1(6)7/h1-2,8H2,(H,9,10);(H,6,7).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 270.13 g/mol, XLogP of -1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 131730267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).