1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole

C11H13F9N2 — CID 59008523

IUPAC1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole
SMILESCCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C11H13F9N2/c1-2-21-5-6-22(7-21)4-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h5-6H,2-4,7H2,1H3
InChIKeyNSEOZVQKJXIOFD-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.91
Rot. Bonds6

About 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole

1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole (PubChem CID 59008523) has the molecular formula C11H13F9N2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole.

Molecular Properties

Compound Name1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole
PubChem CID59008523
Molecular FormulaC11H13F9N2
Molecular Weight344.22 g/mol
Exact Mass344.09
IUPAC Name1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole
SMILESCCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C11H13F9N2/c1-2-21-5-6-22(7-21)4-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h5-6H,2-4,7H2,1H3
InChIKeyNSEOZVQKJXIOFD-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole?
The IUPAC name of 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole (CID 59008523) is 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole.
What is the SMILES notation for 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole?
The canonical SMILES for 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole is CCN1C=CN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole?
The InChIKey is NSEOZVQKJXIOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9N2/c1-2-21-5-6-22(7-21)4-3-8(12,13)9(14,15)10(16,17)11(18,19)20/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole?
1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole has a molecular weight of 344.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole is sourced from PubChem (CID 59008523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).