2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

C15H19ClFN3 — CID 106020601

IUPAC2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCN1C
InChIInChI=1S/C15H19ClFN3/c1-10-6-14-13(7-12(10)17)18-15(8-16)20(14)9-11-4-3-5-19(11)2/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyATDDSZMSBSTUHA-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.32
Rot. Bonds3

About 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (PubChem CID 106020601) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
PubChem CID106020601
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CC1CCCN1C
InChIInChI=1S/C15H19ClFN3/c1-10-6-14-13(7-12(10)17)18-15(8-16)20(14)9-11-4-3-5-19(11)2/h6-7,11H,3-5,8-9H2,1-2H3
InChIKeyATDDSZMSBSTUHA-UHFFFAOYSA-N
XLogP3.32
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (CID 106020601) is 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is Cc1cc2c(cc1F)nc(CCl)n2CC1CCCN1C.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The InChIKey is ATDDSZMSBSTUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-10-6-14-13(7-12(10)17)18-15(8-16)20(14)9-11-4-3-5-19(11)2/h6-7,11H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole has a molecular weight of 295.79 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106020601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).