2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid

C7H13F3N2O4S — CID 174548173

IUPAC2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid
SMILESCN1C=CN(CCO)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,9H,4-6H2,1H3;(H,5,6,7)
InChIKeyFWJSSNRQMNVJBG-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.05
Rot. Bonds2

About 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid

2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid (PubChem CID 174548173) has the molecular formula C7H13F3N2O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid
PubChem CID174548173
Molecular FormulaC7H13F3N2O4S
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid
SMILESCN1C=CN(CCO)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,9H,4-6H2,1H3;(H,5,6,7)
InChIKeyFWJSSNRQMNVJBG-UHFFFAOYSA-N
XLogP0.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid?
The IUPAC name of 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid (CID 174548173) is 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid is CN1C=CN(CCO)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid?
The InChIKey is FWJSSNRQMNVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.CHF3O3S/c1-7-2-3-8(6-7)4-5-9;2-1(3,4)8(5,6)7/h2-3,9H,4-6H2,1H3;(H,5,6,7).
What are the key properties of 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid?
2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid has a molecular weight of 278.25 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 174548173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).