2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole

C17H22ClFN2 — CID 63546675

IUPAC2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
SMILESCC1CCCCC1Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C17H22ClFN2/c1-12-4-2-3-5-13(12)11-21-16-7-6-14(19)10-15(16)20-17(21)8-9-18/h6-7,10,12-13H,2-5,8-9,11H2,1H3
InChIKeyKWMMCPPFYWIUPE-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.78
Rot. Bonds4

About 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole

2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole (PubChem CID 63546675) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
PubChem CID63546675
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
SMILESCC1CCCCC1Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C17H22ClFN2/c1-12-4-2-3-5-13(12)11-21-16-7-6-14(19)10-15(16)20-17(21)8-9-18/h6-7,10,12-13H,2-5,8-9,11H2,1H3
InChIKeyKWMMCPPFYWIUPE-UHFFFAOYSA-N
XLogP4.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.78
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-chloro-2-(2-chloroethyl)-1-[(2-methylcyclopentyl)methyl]benzimidazole
CID 107419697
2-(2-chloroethyl)-1-[(2-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine
CID 79292880
1-[(2-methylcyclohexyl)methyl]-2-propylbenzimidazol-5-amine
CID 63496687
2-(2-chloroethyl)-5-methyl-1-[(2-methylcyclopropyl)methyl]benzimidazole
CID 113463978
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole
CID 82728865
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
CID 80685395
2-(chloromethyl)-1-[(2-methylcyclopentyl)methyl]imidazo[4,5-c]pyridine
CID 107419703
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole (CID 63546675) is 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole is CC1CCCCC1Cn1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole?
The InChIKey is KWMMCPPFYWIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-12-4-2-3-5-13(12)11-21-16-7-6-14(19)10-15(16)20-17(21)8-9-18/h6-7,10,12-13H,2-5,8-9,11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole?
2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole has a molecular weight of 308.83 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole is sourced from PubChem (CID 63546675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).