5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole

C16H20BrClN2 — CID 63545228

IUPAC5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
SMILESCCC1CCC(n2c(CCl)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C16H20BrClN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)19-16(20)10-18/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyPOXACXZJOSYNMQ-UHFFFAOYSA-N
MW355.71 g/mol
LogP5.68
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole

5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole (PubChem CID 63545228) has the molecular formula C16H20BrClN2 and a molecular weight of 355.71 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
PubChem CID63545228
Molecular FormulaC16H20BrClN2
Molecular Weight355.71 g/mol
Exact Mass354.05
IUPAC Name5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
SMILESCCC1CCC(n2c(CCl)nc3cc(Br)ccc32)CC1
InChIInChI=1S/C16H20BrClN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)19-16(20)10-18/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyPOXACXZJOSYNMQ-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
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
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
6-bromo-1-(4-ethylcyclohexyl)benzimidazol-2-amine
CID 65347463
ethyl 2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)acetate
CID 79475112
2-(chloromethyl)-3-(4-ethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81136095
6-bromo-2-(2-chloroethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79278792
5-bromo-2-chloro-1-cyclopropylbenzimidazole
CID 83680821
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297
2-(chloromethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294728
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 43667494
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)butanoic acid
CID 60784268

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole (CID 63545228) is 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole is CCC1CCC(n2c(CCl)nc3cc(Br)ccc32)CC1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole?
The InChIKey is POXACXZJOSYNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(17)9-14(15)19-16(20)10-18/h5,8-9,11,13H,2-4,6-7,10H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole has a molecular weight of 355.71 g/mol, XLogP of 5.68, 3 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-(4-ethylcyclohexyl)benzimidazole is sourced from PubChem (CID 63545228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).