2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate

C9H13F3N2O4 — CID 139243816

IUPAC2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.OCCn1cc[n+](CCO)c1
InChIInChI=1S/C7H13N2O2.C2HF3O2/c10-5-3-8-1-2-9(7-8)4-6-11;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6H2;(H,6,7)/q+1;/p-1
InChIKeyMKOOWVFEXDUOIE-UHFFFAOYSA-M
MW270.21 g/mol
LogP-1.94
Rot. Bonds4

About 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate

2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate (PubChem CID 139243816) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate
PubChem CID139243816
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.OCCn1cc[n+](CCO)c1
InChIInChI=1S/C7H13N2O2.C2HF3O2/c10-5-3-8-1-2-9(7-8)4-6-11;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6H2;(H,6,7)/q+1;/p-1
InChIKeyMKOOWVFEXDUOIE-UHFFFAOYSA-M
XLogP-1.94
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate?
The IUPAC name of 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate (CID 139243816) is 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.OCCn1cc[n+](CCO)c1.
What is the InChIKey of 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate?
The InChIKey is MKOOWVFEXDUOIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O2.C2HF3O2/c10-5-3-8-1-2-9(7-8)4-6-11;3-2(4,5)1(6)7/h1-2,7,10-11H,3-6H2;(H,6,7)/q+1;/p-1.
What are the key properties of 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate?
2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate has a molecular weight of 270.21 g/mol, XLogP of -1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)imidazol-3-ium-1-yl]ethanol;2,2,2-trifluoroacetate is sourced from PubChem (CID 139243816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).