5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole

C16H19BrClFN2 — CID 66086743

IUPAC5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
SMILESCC1(n2c(CCCl)nc3cc(Br)c(F)cc32)CCCCC1
InChIInChI=1S/C16H19BrClFN2/c1-16(6-3-2-4-7-16)21-14-10-12(19)11(17)9-13(14)20-15(21)5-8-18/h9-10H,2-8H2,1H3
InChIKeyXQDCESHELZAPPJ-UHFFFAOYSA-N
MW373.70 g/mol
LogP5.40
Rot. Bonds3

About 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole

5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole (PubChem CID 66086743) has the molecular formula C16H19BrClFN2 and a molecular weight of 373.70 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
PubChem CID66086743
Molecular FormulaC16H19BrClFN2
Molecular Weight373.70 g/mol
Exact Mass372.04
IUPAC Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
SMILESCC1(n2c(CCCl)nc3cc(Br)c(F)cc32)CCCCC1
InChIInChI=1S/C16H19BrClFN2/c1-16(6-3-2-4-7-16)21-14-10-12(19)11(17)9-13(14)20-15(21)5-8-18/h9-10H,2-8H2,1H3
InChIKeyXQDCESHELZAPPJ-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.70
LogP ≤ 55.40
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

2-(2-chloroethyl)-5-fluoro-1-(1-methylcyclobutyl)benzimidazole
CID 113485698
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217
2-(chloromethyl)-5-fluoro-6-methyl-1-(1-methylcyclopentyl)benzimidazole
CID 103593802
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
6-bromo-2-(chloromethyl)-1-(1-methylcyclopentyl)benzimidazole
CID 65346626
5-bromo-2-(chloromethyl)-6-fluoro-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216982
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
5-bromo-1-(4-bromophenyl)-2-(2-chloroethyl)-6-fluorobenzimidazole
CID 66088492
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-fluorophenyl)benzimidazole
CID 66088269
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
CID 116738614
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66112399

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole (CID 66086743) is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole is CC1(n2c(CCCl)nc3cc(Br)c(F)cc32)CCCCC1.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole?
The InChIKey is XQDCESHELZAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClFN2/c1-16(6-3-2-4-7-16)21-14-10-12(19)11(17)9-13(14)20-15(21)5-8-18/h9-10H,2-8H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole?
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole has a molecular weight of 373.70 g/mol, XLogP of 5.40, 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)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 66086743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).