5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole

C17H16BrClN2 — CID 79754736

IUPAC5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1CCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN2/c1-12-4-2-3-5-13(12)8-9-21-16-7-6-14(18)10-15(16)20-17(21)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyYNZRYKHFHCTCRV-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.09
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole

5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole (PubChem CID 79754736) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
PubChem CID79754736
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1CCn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C17H16BrClN2/c1-12-4-2-3-5-13(12)8-9-21-16-7-6-14(18)10-15(16)20-17(21)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyYNZRYKHFHCTCRV-UHFFFAOYSA-N
XLogP5.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole (CID 79754736) is 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole is Cc1ccccc1CCn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole?
The InChIKey is YNZRYKHFHCTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-12-4-2-3-5-13(12)8-9-21-16-7-6-14(18)10-15(16)20-17(21)11-19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole?
5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole has a molecular weight of 363.69 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole is sourced from PubChem (CID 79754736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).