2-propyl-1H-imidazole;trifluoromethanesulfonic acid

C7H11F3N2O3S — CID 86082103

IUPAC2-propyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c1-2-3-6-7-4-5-8-6;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3,(H,7,8);(H,5,6,7)
InChIKeyUSBJHPMIBFEQFH-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.76
Rot. Bonds2

About 2-propyl-1H-imidazole;trifluoromethanesulfonic acid

2-propyl-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 86082103) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-propyl-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-propyl-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID86082103
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name2-propyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H10N2.CHF3O3S/c1-2-3-6-7-4-5-8-6;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3,(H,7,8);(H,5,6,7)
InChIKeyUSBJHPMIBFEQFH-UHFFFAOYSA-N
XLogP1.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propyl-1H-imidazole;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-propyl-1H-imidazole;trifluoromethanesulfonic acid (CID 86082103) is 2-propyl-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-propyl-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-propyl-1H-imidazole;trifluoromethanesulfonic acid is CCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-propyl-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is USBJHPMIBFEQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.CHF3O3S/c1-2-3-6-7-4-5-8-6;2-1(3,4)8(5,6)7/h4-5H,2-3H2,1H3,(H,7,8);(H,5,6,7).
What are the key properties of 2-propyl-1H-imidazole;trifluoromethanesulfonic acid?
2-propyl-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 260.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 86082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).