1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole

C17H19F3N2OS — CID 90391150

IUPAC1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole
SMILESCCCCCN1C=CN(c2cc3cccc(OC(F)(F)F)c3s2)C1
InChIInChI=1S/C17H19F3N2OS/c1-2-3-4-8-21-9-10-22(12-21)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-7,9-11H,2-4,8,12H2,1H3
InChIKeyOZOKSNWPUMLIRB-UHFFFAOYSA-N
MW356.41 g/mol
LogP5.54
Rot. Bonds6

About 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole

1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole (PubChem CID 90391150) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole.

Molecular Properties

Compound Name1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole
PubChem CID90391150
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole
SMILESCCCCCN1C=CN(c2cc3cccc(OC(F)(F)F)c3s2)C1
InChIInChI=1S/C17H19F3N2OS/c1-2-3-4-8-21-9-10-22(12-21)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-7,9-11H,2-4,8,12H2,1H3
InChIKeyOZOKSNWPUMLIRB-UHFFFAOYSA-N
XLogP5.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole?
The IUPAC name of 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole (CID 90391150) is 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole.
What is the SMILES notation for 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole?
The canonical SMILES for 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole is CCCCCN1C=CN(c2cc3cccc(OC(F)(F)F)c3s2)C1.
What is the InChIKey of 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole?
The InChIKey is OZOKSNWPUMLIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-2-3-4-8-21-9-10-22(12-21)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-7,9-11H,2-4,8,12H2,1H3.
What are the key properties of 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole?
1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole has a molecular weight of 356.41 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]-2H-imidazole is sourced from PubChem (CID 90391150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).