5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole

C15H10BrCl2FN2 — CID 63547204

IUPAC5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
SMILESFc1ccc(Cn2c(CCl)nc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C15H10BrCl2FN2/c16-10-2-4-14-13(6-10)20-15(7-17)21(14)8-9-1-3-12(19)11(18)5-9/h1-6H,7-8H2
InChIKeyUBQCGZHPRAOHBS-UHFFFAOYSA-N
MW388.07 g/mol
LogP5.38
Rot. Bonds3

About 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole

5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole (PubChem CID 63547204) has the molecular formula C15H10BrCl2FN2 and a molecular weight of 388.07 g/mol. Its IUPAC name is 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
PubChem CID63547204
Molecular FormulaC15H10BrCl2FN2
Molecular Weight388.07 g/mol
Exact Mass385.94
IUPAC Name5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
SMILESFc1ccc(Cn2c(CCl)nc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C15H10BrCl2FN2/c16-10-2-4-14-13(6-10)20-15(7-17)21(14)8-9-1-3-12(19)11(18)5-9/h1-6H,7-8H2
InChIKeyUBQCGZHPRAOHBS-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.07
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 66111591
5-bromo-2-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]benzimidazole
CID 63795004
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66081837
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]indole
CID 103041480
5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991031
6-bromo-2-(chloromethyl)-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridine
CID 79302090
5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295484
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole?
The IUPAC name of 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole (CID 63547204) is 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole?
The canonical SMILES for 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole is Fc1ccc(Cn2c(CCl)nc3cc(Br)ccc32)cc1Cl.
What is the InChIKey of 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole?
The InChIKey is UBQCGZHPRAOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2FN2/c16-10-2-4-14-13(6-10)20-15(7-17)21(14)8-9-1-3-12(19)11(18)5-9/h1-6H,7-8H2.
What are the key properties of 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole?
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole has a molecular weight of 388.07 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 63547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).