5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole

C17H30BrFN2 — CID 146377761

IUPAC5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Br
InChIInChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3
InChIKeyBIKJCWFIDPMVMN-UHFFFAOYSA-N
MW361.34 g/mol
LogP6.13
Rot. Bonds10

About 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole

5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole (PubChem CID 146377761) has the molecular formula C17H30BrFN2 and a molecular weight of 361.34 g/mol. Its IUPAC name is 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole.

Molecular Properties

Compound Name5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
PubChem CID146377761
Molecular FormulaC17H30BrFN2
Molecular Weight361.34 g/mol
Exact Mass360.16
IUPAC Name5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole
SMILESCCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Br
InChIInChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3
InChIKeyBIKJCWFIDPMVMN-UHFFFAOYSA-N
XLogP6.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.34
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The IUPAC name of 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole (CID 146377761) is 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole.
What is the SMILES notation for 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The canonical SMILES for 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole is CCCCCCC(C)(CCCCC)c1nc(F)n(C)c1Br.
What is the InChIKey of 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
The InChIKey is BIKJCWFIDPMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrFN2/c1-5-7-9-11-13-17(3,12-10-8-6-2)14-15(18)21(4)16(19)20-14/h5-13H2,1-4H3.
What are the key properties of 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole?
5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole has a molecular weight of 361.34 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-1-methyl-4-(6-methyldodecan-6-yl)imidazole is sourced from PubChem (CID 146377761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).