2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole

C16H19ClF2N2 — CID 114548640

IUPAC2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole
SMILESCC1(C)CCC(n2c(CCCl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C16H19ClF2N2/c1-16(2)7-5-10(9-16)21-13(6-8-17)20-12-4-3-11(18)14(19)15(12)21/h3-4,10H,5-9H2,1-2H3
InChIKeyQRIKGABWRJBNIM-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.85
Rot. Bonds3

About 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole

2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole (PubChem CID 114548640) has the molecular formula C16H19ClF2N2 and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole
PubChem CID114548640
Molecular FormulaC16H19ClF2N2
Molecular Weight312.79 g/mol
Exact Mass312.12
IUPAC Name2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole
SMILESCC1(C)CCC(n2c(CCCl)nc3ccc(F)c(F)c32)C1
InChIInChI=1S/C16H19ClF2N2/c1-16(2)7-5-10(9-16)21-13(6-8-17)20-12-4-3-11(18)14(19)15(12)21/h3-4,10H,5-9H2,1-2H3
InChIKeyQRIKGABWRJBNIM-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.85
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)-6,7-difluoro-1-(oxolan-3-yl)benzimidazole
CID 80713679
2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
CID 114548659
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
2-(chloromethyl)-6,7-difluoro-1-(2-methylcyclopentyl)benzimidazole
CID 63281505
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
CID 62533906
2-(2-chloroethyl)-6,7-difluoro-1-(3-methylbutan-2-yl)benzimidazole
CID 62532235
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-6,7-difluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 62533922

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole (CID 114548640) is 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole is CC1(C)CCC(n2c(CCCl)nc3ccc(F)c(F)c32)C1.
What is the InChIKey of 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole?
The InChIKey is QRIKGABWRJBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2/c1-16(2)7-5-10(9-16)21-13(6-8-17)20-12-4-3-11(18)14(19)15(12)21/h3-4,10H,5-9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole?
2-(2-chloroethyl)-1-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole has a molecular weight of 312.79 g/mol, XLogP of 4.85, 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-(3,3-dimethylcyclopentyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 114548640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).