5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole

C13H23FN2 — CID 22891131

IUPAC5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole
SMILESCC(C)CCCCn1cnc(C(C)C)c1F
InChIInChI=1S/C13H23FN2/c1-10(2)7-5-6-8-16-9-15-12(11(3)4)13(16)14/h9-11H,5-8H2,1-4H3
InChIKeyQDKBNKVOHPEADX-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.97
Rot. Bonds6

About 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole

5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole (PubChem CID 22891131) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole.

Molecular Properties

Compound Name5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole
PubChem CID22891131
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole
SMILESCC(C)CCCCn1cnc(C(C)C)c1F
InChIInChI=1S/C13H23FN2/c1-10(2)7-5-6-8-16-9-15-12(11(3)4)13(16)14/h9-11H,5-8H2,1-4H3
InChIKeyQDKBNKVOHPEADX-UHFFFAOYSA-N
XLogP3.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole 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 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole?
The IUPAC name of 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole (CID 22891131) is 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole.
What is the SMILES notation for 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole?
The canonical SMILES for 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole is CC(C)CCCCn1cnc(C(C)C)c1F.
What is the InChIKey of 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole?
The InChIKey is QDKBNKVOHPEADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-10(2)7-5-6-8-16-9-15-12(11(3)4)13(16)14/h9-11H,5-8H2,1-4H3.
What are the key properties of 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole?
5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole has a molecular weight of 226.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(5-methylhexyl)-4-propan-2-ylimidazole is sourced from PubChem (CID 22891131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).