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

C8H16F3NO4 — CID 146629534

IUPAC2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCOC[N+](C)(C)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-7(2,4-5-8)6-9-3;3-2(4,5)1(6)7/h8H,4-6H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBCQAIHMKPRHIJF-UHFFFAOYSA-M
MW247.21 g/mol
LogP-1.04
Rot. Bonds4

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

2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 146629534) has the molecular formula C8H16F3NO4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID146629534
Molecular FormulaC8H16F3NO4
Molecular Weight247.21 g/mol
Exact Mass247.10
IUPAC Name2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCOC[N+](C)(C)CCO.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H16NO2.C2HF3O2/c1-7(2,4-5-8)6-9-3;3-2(4,5)1(6)7/h8H,4-6H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBCQAIHMKPRHIJF-UHFFFAOYSA-M
XLogP-1.04
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
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 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 146629534) is 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate is COC[N+](C)(C)CCO.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is BCQAIHMKPRHIJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.C2HF3O2/c1-7(2,4-5-8)6-9-3;3-2(4,5)1(6)7/h8H,4-6H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate?
2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 247.21 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(methoxymethyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 146629534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).