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

C15H16ClFIN3 — CID 66094672

IUPAC2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole
SMILESFc1cc2c(cc1I)nc(CCl)n2C1CCN2CCCC12
InChIInChI=1S/C15H16ClFIN3/c16-8-15-19-11-7-10(18)9(17)6-14(11)21(15)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2
InChIKeyFATKJSXEZWKAQJ-UHFFFAOYSA-N
MW419.67 g/mol
LogP3.93
Rot. Bonds2

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

2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole (PubChem CID 66094672) has the molecular formula C15H16ClFIN3 and a molecular weight of 419.67 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole
PubChem CID66094672
Molecular FormulaC15H16ClFIN3
Molecular Weight419.67 g/mol
Exact Mass419.01
IUPAC Name2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole
SMILESFc1cc2c(cc1I)nc(CCl)n2C1CCN2CCCC12
InChIInChI=1S/C15H16ClFIN3/c16-8-15-19-11-7-10(18)9(17)6-14(11)21(15)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2
InChIKeyFATKJSXEZWKAQJ-UHFFFAOYSA-N
XLogP3.93
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 116738926
2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 62376357
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293
2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole
CID 79870633
2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
CID 114548659
2-(chloromethyl)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methylimidazo[4,5-b]pyridine
CID 81139635
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
5-bromo-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazol-2-amine
CID 66087861
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-6-fluorobenzimidazol-2-amine
CID 66077934
5-bromo-2-(chloromethyl)-6-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 66087515
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
CID 116738949

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole (CID 66094672) is 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole is Fc1cc2c(cc1I)nc(CCl)n2C1CCN2CCCC12.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole?
The InChIKey is FATKJSXEZWKAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFIN3/c16-8-15-19-11-7-10(18)9(17)6-14(11)21(15)13-3-5-20-4-1-2-12(13)20/h6-7,12-13H,1-5,8H2.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole?
2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole has a molecular weight of 419.67 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole is sourced from PubChem (CID 66094672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).