bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

C8H16F3NO4 — CID 57483586

IUPACbis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(CCO)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-7(2,3-5-8)4-6-9;3-2(4,5)1(6)7/h8-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZUEHIYFIWOTMMF-UHFFFAOYSA-M
MW247.21 g/mol
LogP-1.65
Rot. Bonds4

About bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 57483586) has the molecular formula C8H16F3NO4 and a molecular weight of 247.21 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID57483586
Molecular FormulaC8H16F3NO4
Molecular Weight247.21 g/mol
Exact Mass247.10
IUPAC Namebis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[N+](C)(CCO)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-7(2,3-5-8)4-6-9;3-2(4,5)1(6)7/h8-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZUEHIYFIWOTMMF-UHFFFAOYSA-M
XLogP-1.65
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Triethylamine; trifluoroacetic acid
CID 12210277
Triethanolamine acetate
CID 159752
2,2'-(Methylimino)bis-ethanol acetate (1:1)
CID 158131738
Diethyl(2-hydroxyethyl)ammonium acetate
CID 44148574
Choline trifluoroacetate
CID 87574015
[(2-Hydroxyethyl)azanediyl]bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717610
2-(Dimethylamino)ethanol;2,2,2-trifluoroacetic acid
CID 11687094
CID 21863882
CID 21863882
2,2,2-Trifluoroacetate;tris(2-hydroxyethyl)azanium
CID 21903032
Diethylamino-acetic acid trifluoroacetate
CID 86640294
Bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
CID 87466646
N,N-diethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87561919

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 57483586) is bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is C[N+](C)(CCO)CCO.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZUEHIYFIWOTMMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.C2HF3O2/c1-7(2,3-5-8)4-6-9;3-2(4,5)1(6)7/h8-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 247.21 g/mol, XLogP of -1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 57483586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).