2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole

C16H21ClFN3 — CID 60790466

IUPAC2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
SMILESCCN1CCCC1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H21ClFN3/c1-2-20-10-4-5-12(20)11-21-14-7-3-6-13(18)16(14)19-15(21)8-9-17/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyCHIRFEXUSUIPES-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.44
Rot. Bonds5

About 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole

2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole (PubChem CID 60790466) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
PubChem CID60790466
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
SMILESCCN1CCCC1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H21ClFN3/c1-2-20-10-4-5-12(20)11-21-14-7-3-6-13(18)16(14)19-15(21)8-9-17/h3,6-7,12H,2,4-5,8-11H2,1H3
InChIKeyCHIRFEXUSUIPES-UHFFFAOYSA-N
XLogP3.44
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
CID 65344877
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148
2-[(2R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]piperidin-2-yl]ethanol
CID 96516180
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
CID 43660152
2-(2-chloroethyl)-4-fluoro-1-(2-methylcyclohexyl)benzimidazole
CID 60788862
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837714
2-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104718640

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole (CID 60790466) is 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole is CCN1CCCC1Cn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole?
The InChIKey is CHIRFEXUSUIPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-2-20-10-4-5-12(20)11-21-14-7-3-6-13(18)16(14)19-15(21)8-9-17/h3,6-7,12H,2,4-5,8-11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole?
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole has a molecular weight of 309.82 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole is sourced from PubChem (CID 60790466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).