2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole

C17H22ClFN2 — CID 106005319

IUPAC2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CCCC1CCCC1
InChIInChI=1S/C17H22ClFN2/c1-12(18)17-20-16-14(19)9-4-10-15(16)21(17)11-5-8-13-6-2-3-7-13/h4,9-10,12-13H,2-3,5-8,11H2,1H3
InChIKeyFRXWMTOASPOKMS-UHFFFAOYSA-N
MW308.83 g/mol
LogP5.45
Rot. Bonds5

About 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole

2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole (PubChem CID 106005319) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
PubChem CID106005319
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CCCC1CCCC1
InChIInChI=1S/C17H22ClFN2/c1-12(18)17-20-16-14(19)9-4-10-15(16)21(17)11-5-8-13-6-2-3-7-13/h4,9-10,12-13H,2-3,5-8,11H2,1H3
InChIKeyFRXWMTOASPOKMS-UHFFFAOYSA-N
XLogP5.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.83
LogP ≤ 55.45
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-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82943672
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414370
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290
1-(2-cyclohexylethyl)-4-fluorobenzimidazol-2-amine
CID 54932950
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62844720
cyclohexyl-(4-fluoro-1-methylbenzimidazol-2-yl)methanamine
CID 54902054

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole (CID 106005319) is 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole is CC(Cl)c1nc2c(F)cccc2n1CCCC1CCCC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole?
The InChIKey is FRXWMTOASPOKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-12(18)17-20-16-14(19)9-4-10-15(16)21(17)11-5-8-13-6-2-3-7-13/h4,9-10,12-13H,2-3,5-8,11H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole?
2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole has a molecular weight of 308.83 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole is sourced from PubChem (CID 106005319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).