1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole

C21H31FN2O — CID 21415280

IUPAC1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole
SMILESCCCCCCCCOC(CCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-16-25-21(17-24-15-14-23-18-24)13-10-19-8-11-20(22)12-9-19/h8-9,11-12,14-15,18,21H,2-7,10,13,16-17H2,1H3
InChIKeyTZXUYKPUFBERAW-UHFFFAOYSA-N
MW346.49 g/mol
LogP5.40
Rot. Bonds13

About 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole

1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole (PubChem CID 21415280) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole
PubChem CID21415280
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole
SMILESCCCCCCCCOC(CCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-16-25-21(17-24-15-14-23-18-24)13-10-19-8-11-20(22)12-9-19/h8-9,11-12,14-15,18,21H,2-7,10,13,16-17H2,1H3
InChIKeyTZXUYKPUFBERAW-UHFFFAOYSA-N
XLogP5.40
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole (CID 21415280) is 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole is CCCCCCCCOC(CCc1ccc(F)cc1)Cn1ccnc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole?
The InChIKey is TZXUYKPUFBERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-2-3-4-5-6-7-16-25-21(17-24-15-14-23-18-24)13-10-19-8-11-20(22)12-9-19/h8-9,11-12,14-15,18,21H,2-7,10,13,16-17H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole?
1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole has a molecular weight of 346.49 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole is sourced from PubChem (CID 21415280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).