2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid

C14H15F3N2O4S — CID 87180796

IUPAC2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid
SMILESCc1cc(CC2=NCCN2)cc2ccoc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H14N2O.CHF3O3S/c1-9-6-10(8-12-14-3-4-15-12)7-11-2-5-16-13(9)11;2-1(3,4)8(5,6)7/h2,5-7H,3-4,8H2,1H3,(H,14,15);(H,5,6,7)
InChIKeyJMUGNOLQSZIGFG-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.68
Rot. Bonds2

About 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid

2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 87180796) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID87180796
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid
SMILESCc1cc(CC2=NCCN2)cc2ccoc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H14N2O.CHF3O3S/c1-9-6-10(8-12-14-3-4-15-12)7-11-2-5-16-13(9)11;2-1(3,4)8(5,6)7/h2,5-7H,3-4,8H2,1H3,(H,14,15);(H,5,6,7)
InChIKeyJMUGNOLQSZIGFG-UHFFFAOYSA-N
XLogP2.68
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.68
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-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid (CID 87180796) is 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid is Cc1cc(CC2=NCCN2)cc2ccoc12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is JMUGNOLQSZIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.CHF3O3S/c1-9-6-10(8-12-14-3-4-15-12)7-11-2-5-16-13(9)11;2-1(3,4)8(5,6)7/h2,5-7H,3-4,8H2,1H3,(H,14,15);(H,5,6,7).
What are the key properties of 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid?
2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 364.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-1-benzofuran-5-yl)methyl]-4,5-dihydro-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 87180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).