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

C15H18BrClFN3 — CID 106020491

IUPAC5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCN1CCCC1Cn1c(CCCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H18BrClFN3/c1-20-6-2-3-10(20)9-21-14-8-12(18)11(16)7-13(14)19-15(21)4-5-17/h7-8,10H,2-6,9H2,1H3
InChIKeyGHCDKRYOHJAYNJ-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.81
Rot. Bonds4

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

5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (PubChem CID 106020491) has the molecular formula C15H18BrClFN3 and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
PubChem CID106020491
Molecular FormulaC15H18BrClFN3
Molecular Weight374.69 g/mol
Exact Mass373.04
IUPAC Name5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCN1CCCC1Cn1c(CCCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C15H18BrClFN3/c1-20-6-2-3-10(20)9-21-14-8-12(18)11(16)7-13(14)19-15(21)4-5-17/h7-8,10H,2-6,9H2,1H3
InChIKeyGHCDKRYOHJAYNJ-UHFFFAOYSA-N
XLogP3.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.81
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

5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66111021
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
N-[2-[5-bromo-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-methylcyclopropanamine
CID 66087147
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 115509365
2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
CID 65344877
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (CID 106020491) is 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is CN1CCCC1Cn1c(CCCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The InChIKey is GHCDKRYOHJAYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFN3/c1-20-6-2-3-10(20)9-21-14-8-12(18)11(16)7-13(14)19-15(21)4-5-17/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole has a molecular weight of 374.69 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).