2-hexyl-1H-imidazole;trifluoromethanesulfonic acid

C10H17F3N2O3S — CID 171931075

IUPAC2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-6-9-10-7-8-11-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11);(H,5,6,7)
InChIKeyGKBLVSKHXZCQAN-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.93
Rot. Bonds5

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

2-hexyl-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 171931075) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID171931075
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-hexyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCCCCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-6-9-10-7-8-11-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11);(H,5,6,7)
InChIKeyGKBLVSKHXZCQAN-UHFFFAOYSA-N
XLogP2.93
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid (CID 171931075) is 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid is CCCCCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is GKBLVSKHXZCQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-6-9-10-7-8-11-9;2-1(3,4)8(5,6)7/h7-8H,2-6H2,1H3,(H,10,11);(H,5,6,7).
What are the key properties of 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid?
2-hexyl-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 302.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 171931075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).