bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

C8H16F3NO4 — CID 87466646

IUPACbis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCC(O)[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-5(8)7(3,4)6(2)9;3-2(4,5)1(6)7/h5-6,8-9H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyZNMFYGISEWPOGH-UHFFFAOYSA-M
MW247.21 g/mol
LogP-0.96
Rot. Bonds2

About bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate

bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 87466646) has the molecular formula C8H16F3NO4 and a molecular weight of 247.21 g/mol. Its IUPAC name is bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID87466646
Molecular FormulaC8H16F3NO4
Molecular Weight247.21 g/mol
Exact Mass247.10
IUPAC Namebis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCC(O)[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-5(8)7(3,4)6(2)9;3-2(4,5)1(6)7/h5-6,8-9H,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyZNMFYGISEWPOGH-UHFFFAOYSA-M
XLogP-0.96
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 87466646) is bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is CC(O)[N+](C)(C)C(C)O.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZNMFYGISEWPOGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.C2HF3O2/c1-5(8)7(3,4)6(2)9;3-2(4,5)1(6)7/h5-6,8-9H,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate?
bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 247.21 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyethyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87466646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).