1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole

C13H13BrCl2N2 — CID 69251511

IUPAC1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole
SMILESClc1ccc(-c2nccn2CCCCBr)c(Cl)c1
InChIInChI=1S/C13H13BrCl2N2/c14-5-1-2-7-18-8-6-17-13(18)11-4-3-10(15)9-12(11)16/h3-4,6,8-9H,1-2,5,7H2
InChIKeyUXTQRYXDMYYPOH-UHFFFAOYSA-N
MW348.07 g/mol
LogP5.03
Rot. Bonds5

About 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole

1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole (PubChem CID 69251511) has the molecular formula C13H13BrCl2N2 and a molecular weight of 348.07 g/mol. Its IUPAC name is 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole.

Molecular Properties

Compound Name1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole
PubChem CID69251511
Molecular FormulaC13H13BrCl2N2
Molecular Weight348.07 g/mol
Exact Mass345.96
IUPAC Name1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole
SMILESClc1ccc(-c2nccn2CCCCBr)c(Cl)c1
InChIInChI=1S/C13H13BrCl2N2/c14-5-1-2-7-18-8-6-17-13(18)11-4-3-10(15)9-12(11)16/h3-4,6,8-9H,1-2,5,7H2
InChIKeyUXTQRYXDMYYPOH-UHFFFAOYSA-N
XLogP5.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.07
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole?
The IUPAC name of 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole (CID 69251511) is 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole.
What is the SMILES notation for 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole?
The canonical SMILES for 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole is Clc1ccc(-c2nccn2CCCCBr)c(Cl)c1.
What is the InChIKey of 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole?
The InChIKey is UXTQRYXDMYYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N2/c14-5-1-2-7-18-8-6-17-13(18)11-4-3-10(15)9-12(11)16/h3-4,6,8-9H,1-2,5,7H2.
What are the key properties of 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole?
1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole has a molecular weight of 348.07 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-2-(2,4-dichlorophenyl)imidazole is sourced from PubChem (CID 69251511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).