2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate

C8H11F3N2O3 — CID 87455733

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCO)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11N2O.C2HF3O2/c1-7-2-3-8(6-7)4-5-9;3-2(4,5)1(6)7/h2-3,6,9H,4-5H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNBPXQMVKUZKMIE-UHFFFAOYSA-M
MW240.18 g/mol
LogP-1.40
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate

2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate (PubChem CID 87455733) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
PubChem CID87455733
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCO)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11N2O.C2HF3O2/c1-7-2-3-8(6-7)4-5-9;3-2(4,5)1(6)7/h2-3,6,9H,4-5H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNBPXQMVKUZKMIE-UHFFFAOYSA-M
XLogP-1.40
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate (CID 87455733) is 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate is C[n+]1ccn(CCO)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate?
The InChIKey is NBPXQMVKUZKMIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2O.C2HF3O2/c1-7-2-3-8(6-7)4-5-9;3-2(4,5)1(6)7/h2-3,6,9H,4-5H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate?
2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate has a molecular weight of 240.18 g/mol, XLogP of -1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate is sourced from PubChem (CID 87455733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).