2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole

C17H22ClFN2 — CID 63999171

IUPAC2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
SMILESCC1CCC(n2c(CCCl)nc3c(F)cccc32)C(C)C1
InChIInChI=1S/C17H22ClFN2/c1-11-6-7-14(12(2)10-11)21-15-5-3-4-13(19)17(15)20-16(21)8-9-18/h3-5,11-12,14H,6-10H2,1-2H3
InChIKeyXYDLCXICMNZCNU-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.95
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole

2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole (PubChem CID 63999171) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
PubChem CID63999171
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole
SMILESCC1CCC(n2c(CCCl)nc3c(F)cccc32)C(C)C1
InChIInChI=1S/C17H22ClFN2/c1-11-6-7-14(12(2)10-11)21-15-5-3-4-13(19)17(15)20-16(21)8-9-18/h3-5,11-12,14H,6-10H2,1-2H3
InChIKeyXYDLCXICMNZCNU-UHFFFAOYSA-N
XLogP4.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.95
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)-4-fluoro-1-(2-methylcyclohexyl)benzimidazole
CID 60788862
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4-fluorobenzimidazole
CID 64921459
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
CID 63924168
2-(chloromethyl)-1-(2,4-dimethylcyclohexyl)-5-fluorobenzimidazole
CID 63997551
2-(2-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole
CID 62409588
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770
2-(1-chloroethyl)-4-fluoro-1-(3-methylcyclopentyl)benzimidazole
CID 114548566
2-(2-chloroethyl)-4-fluoro-1-(2-methylpentan-2-yl)benzimidazole
CID 113471894
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414431

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole (CID 63999171) is 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole is CC1CCC(n2c(CCCl)nc3c(F)cccc32)C(C)C1.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole?
The InChIKey is XYDLCXICMNZCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-11-6-7-14(12(2)10-11)21-15-5-3-4-13(19)17(15)20-16(21)8-9-18/h3-5,11-12,14H,6-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole?
2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole has a molecular weight of 308.83 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,4-dimethylcyclohexyl)-4-fluorobenzimidazole is sourced from PubChem (CID 63999171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).