2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole

C15H11ClFIN2O — CID 63597393

IUPAC2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2-c1ccc(I)cc1
InChIInChI=1S/C15H11ClFIN2O/c1-21-14-7-13-12(6-11(14)17)19-15(8-16)20(13)10-4-2-9(18)3-5-10/h2-7H,8H2,1H3
InChIKeyMTINSIPMNKIDTE-UHFFFAOYSA-N
MW416.62 g/mol
LogP4.52
Rot. Bonds3

About 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole

2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole (PubChem CID 63597393) has the molecular formula C15H11ClFIN2O and a molecular weight of 416.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole
PubChem CID63597393
Molecular FormulaC15H11ClFIN2O
Molecular Weight416.62 g/mol
Exact Mass415.96
IUPAC Name2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole
SMILESCOc1cc2c(cc1F)nc(CCl)n2-c1ccc(I)cc1
InChIInChI=1S/C15H11ClFIN2O/c1-21-14-7-13-12(6-11(14)17)19-15(8-16)20(13)10-4-2-9(18)3-5-10/h2-7H,8H2,1H3
InChIKeyMTINSIPMNKIDTE-UHFFFAOYSA-N
XLogP4.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 54.52
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-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293
2-(chloromethyl)-6-fluoro-1-(3-fluoro-4-methoxyphenyl)benzimidazole
CID 62377722
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-iodophenyl)benzimidazole
CID 66093008
2-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368
2-(chloromethyl)-5-fluoro-1-(3-iodophenyl)-6-methylbenzimidazole
CID 103593303
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 107622367
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
1-(3,4-dimethylphenyl)-5-fluoro-6-methoxybenzimidazol-2-amine
CID 63599291

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole (CID 63597393) is 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole is COc1cc2c(cc1F)nc(CCl)n2-c1ccc(I)cc1.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole?
The InChIKey is MTINSIPMNKIDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFIN2O/c1-21-14-7-13-12(6-11(14)17)19-15(8-16)20(13)10-4-2-9(18)3-5-10/h2-7H,8H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole?
2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole has a molecular weight of 416.62 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole is sourced from PubChem (CID 63597393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).