2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole

C15H19ClFN3 — CID 43660148

IUPAC2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
SMILESCCN1CCCC1Cn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C15H19ClFN3/c1-2-19-7-3-4-12(19)10-20-14-6-5-11(17)8-13(14)18-15(20)9-16/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeySWIUQGBVMBMNLT-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.40
Rot. Bonds4

About 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole

2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole (PubChem CID 43660148) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
PubChem CID43660148
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
SMILESCCN1CCCC1Cn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C15H19ClFN3/c1-2-19-7-3-4-12(19)10-20-14-6-5-11(17)8-13(14)18-15(20)9-16/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeySWIUQGBVMBMNLT-UHFFFAOYSA-N
XLogP3.40
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.40
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

2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
CID 43660152
2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
CID 63897287
6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
CID 65344877
1-ethyl-2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-fluorobenzimidazole
CID 52879080
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
CID 60790466
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)-5-fluorobenzimidazole
CID 63826513
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
CID 54908528
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
CID 63546675
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole (CID 43660148) is 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole is CCN1CCCC1Cn1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole?
The InChIKey is SWIUQGBVMBMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-2-19-7-3-4-12(19)10-20-14-6-5-11(17)8-13(14)18-15(20)9-16/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole?
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole has a molecular weight of 295.79 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole is sourced from PubChem (CID 43660148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).