2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole

C16H13ClFIN2 — CID 66095889

IUPAC2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cc(I)c(F)cc32)cc1
InChIInChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3
InChIKeyANQDYLVGSJSOIT-UHFFFAOYSA-N
MW414.65 g/mol
LogP4.86
Rot. Bonds3

About 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole (PubChem CID 66095889) has the molecular formula C16H13ClFIN2 and a molecular weight of 414.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
PubChem CID66095889
Molecular FormulaC16H13ClFIN2
Molecular Weight414.65 g/mol
Exact Mass413.98
IUPAC Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3cc(I)c(F)cc32)cc1
InChIInChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3
InChIKeyANQDYLVGSJSOIT-UHFFFAOYSA-N
XLogP4.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-iodophenyl)benzimidazole
CID 66093008
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylphenyl)benzimidazole
CID 66095683
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
2-(2-chloroethyl)-5-fluoro-6-methyl-1-phenylbenzimidazole
CID 103593331
2-(2-chloroethyl)-5-fluoro-1-(4-iodophenyl)benzimidazole
CID 43666862
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-(2-chloroethyl)-1-(4-ethylphenyl)-5-methylbenzimidazole
CID 43666954
5-bromo-1-(4-bromophenyl)-2-(2-chloroethyl)-6-fluorobenzimidazole
CID 66088492
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-6-fluoro-5-iodobenzimidazole
CID 104780041

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole (CID 66095889) is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole is Cc1ccc(-n2c(CCCl)nc3cc(I)c(F)cc32)cc1.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole?
The InChIKey is ANQDYLVGSJSOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole?
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole has a molecular weight of 414.65 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole is sourced from PubChem (CID 66095889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).