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

C16H14ClIN2 — CID 66079632

IUPAC2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3cc(I)ccc32)cc1
InChIInChI=1S/C16H14ClIN2/c1-11-2-4-12(5-3-11)10-20-15-7-6-13(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3
InChIKeyFUKRXJCHDGDNCB-UHFFFAOYSA-N
MW396.66 g/mol
LogP4.74
Rot. Bonds3

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

2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole (PubChem CID 66079632) has the molecular formula C16H14ClIN2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
PubChem CID66079632
Molecular FormulaC16H14ClIN2
Molecular Weight396.66 g/mol
Exact Mass395.99
IUPAC Name2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3cc(I)ccc32)cc1
InChIInChI=1S/C16H14ClIN2/c1-11-2-4-12(5-3-11)10-20-15-7-6-13(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3
InChIKeyFUKRXJCHDGDNCB-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 54.74
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'}

Analyze 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole (CID 66079632) is 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole is Cc1ccc(Cn2c(CCl)nc3cc(I)ccc32)cc1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
The InChIKey is FUKRXJCHDGDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2/c1-11-2-4-12(5-3-11)10-20-15-7-6-13(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole?
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole has a molecular weight of 396.66 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 66079632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).