5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole

C16H20BrClN2 — CID 43667494

IUPAC5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(CCCl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C16H20BrClN2/c1-11-3-2-4-13(9-11)20-15-6-5-12(17)10-14(15)19-16(20)7-8-18/h5-6,10-11,13H,2-4,7-9H2,1H3
InChIKeyYVUMKBFPIPWYOE-UHFFFAOYSA-N
MW355.71 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole

5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole (PubChem CID 43667494) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
PubChem CID43667494
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
SMILESCC1CCCC(n2c(CCCl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C16H20BrClN2/c1-11-3-2-4-13(9-11)20-15-6-5-12(17)10-14(15)19-16(20)7-8-18/h5-6,10-11,13H,2-4,7-9H2,1H3
InChIKeyYVUMKBFPIPWYOE-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.71
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-cyclopropylbenzimidazole
CID 43660199
6-bromo-2-(2-chloroethyl)-3-(3-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 114548562
7-chloro-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 43667498
5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
CID 82728645
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
6-bromo-2-(2-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 65344880
5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
CID 63545228
1-(3-methylcyclopentyl)-2-propylbenzimidazol-5-amine
CID 114541143
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
6-bromo-2-(2-chloroethyl)-3-cyclobutylimidazo[4,5-b]pyridine
CID 79302688

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole (CID 43667494) is 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole is CC1CCCC(n2c(CCCl)nc3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
The InChIKey is YVUMKBFPIPWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-11-3-2-4-13(9-11)20-15-6-5-12(17)10-14(15)19-16(20)7-8-18/h5-6,10-11,13H,2-4,7-9H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole?
5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole has a molecular weight of 355.71 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 43667494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).