2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole

C16H13ClFIN2 — CID 66100414

IUPAC2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3cc(I)c(F)cc32)cc1
InChIInChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)9-21-15-6-12(18)13(19)7-14(15)20-16(21)8-17/h2-7H,8-9H2,1H3
InChIKeyOWYTUFLKAYNIRU-UHFFFAOYSA-N
MW414.65 g/mol
LogP4.88
Rot. Bonds3

About 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole

2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole (PubChem CID 66100414) has the molecular formula C16H13ClFIN2 and a molecular weight of 414.65 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
PubChem CID66100414
Molecular FormulaC16H13ClFIN2
Molecular Weight414.65 g/mol
Exact Mass413.98
IUPAC Name2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3cc(I)c(F)cc32)cc1
InChIInChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)9-21-15-6-12(18)13(19)7-14(15)20-16(21)8-17/h2-7H,8-9H2,1H3
InChIKeyOWYTUFLKAYNIRU-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
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-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 115991015
2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 106303000
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-6-methylbenzimidazole
CID 106900389
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
1-[(4-bromophenyl)methyl]-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 66111591
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole (CID 66100414) is 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole is Cc1ccc(Cn2c(CCl)nc3cc(I)c(F)cc32)cc1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The InChIKey is OWYTUFLKAYNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFIN2/c1-10-2-4-11(5-3-10)9-21-15-6-12(18)13(19)7-14(15)20-16(21)8-17/h2-7H,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole has a molecular weight of 414.65 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 66100414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).