6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole

C15H16BrClFN3 — CID 116738926

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
SMILESFc1cc2nc(CCl)n(C3CCN4CCCC34)c2cc1Br
InChIInChI=1S/C15H16BrClFN3/c16-9-6-14-11(7-10(9)18)19-15(8-17)21(14)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2
InChIKeyPMMBHUMVIRNAAZ-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.09
Rot. Bonds2

About 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole (PubChem CID 116738926) has the molecular formula C15H16BrClFN3 and a molecular weight of 372.67 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
PubChem CID116738926
Molecular FormulaC15H16BrClFN3
Molecular Weight372.67 g/mol
Exact Mass371.02
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
SMILESFc1cc2nc(CCl)n(C3CCN4CCCC34)c2cc1Br
InChIInChI=1S/C15H16BrClFN3/c16-9-6-14-11(7-10(9)18)19-15(8-17)21(14)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2
InChIKeyPMMBHUMVIRNAAZ-UHFFFAOYSA-N
XLogP4.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole
CID 66094672
2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 62376357
6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
CID 116738949
5-bromo-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazol-2-amine
CID 66087861
5-bromo-2-(chloromethyl)-6-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 66087515
6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 116739246
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-(chloromethyl)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methylimidazo[4,5-b]pyridine
CID 81139635
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
CID 116739419
6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole (CID 116738926) is 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole is Fc1cc2nc(CCl)n(C3CCN4CCCC34)c2cc1Br.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole?
The InChIKey is PMMBHUMVIRNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFN3/c16-9-6-14-11(7-10(9)18)19-15(8-17)21(14)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole has a molecular weight of 372.67 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole is sourced from PubChem (CID 116738926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).