2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole

C16H20ClFN2 — CID 107414370

IUPAC2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(C(C)Cl)nc3c(F)cccc32)C1
InChIInChI=1S/C16H20ClFN2/c1-10-6-7-12(8-10)9-20-14-5-3-4-13(18)15(14)19-16(20)11(2)17/h3-5,10-12H,6-9H2,1-2H3
InChIKeyWDUPJIHQIWXNDM-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.91
Rot. Bonds3

About 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole

2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole (PubChem CID 107414370) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
PubChem CID107414370
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(C(C)Cl)nc3c(F)cccc32)C1
InChIInChI=1S/C16H20ClFN2/c1-10-6-7-12(8-10)9-20-14-5-3-4-13(18)15(14)19-16(20)11(2)17/h3-5,10-12H,6-9H2,1-2H3
InChIKeyWDUPJIHQIWXNDM-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.91
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-(oxan-4-ylmethyl)benzimidazole
CID 63712999
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
2-(1-chloroethyl)-4-fluoro-1-(3-methylcyclopentyl)benzimidazole
CID 114548566
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414365
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
CID 106005319
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-4-fluorobenzimidazole
CID 83019067
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole (CID 107414370) is 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole is CC1CCC(Cn2c(C(C)Cl)nc3c(F)cccc32)C1.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is WDUPJIHQIWXNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-10-6-7-12(8-10)9-20-14-5-3-4-13(18)15(14)19-16(20)11(2)17/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 294.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 107414370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).