5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole

C13H13BrClFN2 — CID 66088881

IUPAC5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
SMILESFc1cc2c(cc1Br)nc(CCl)n2CC1CCC1
InChIInChI=1S/C13H13BrClFN2/c14-9-4-11-12(5-10(9)16)18(13(6-15)17-11)7-8-2-1-3-8/h4-5,8H,1-3,6-7H2
InChIKeyXSYIYFYNVJRHHC-UHFFFAOYSA-N
MW331.62 g/mol
LogP4.48
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole

5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole (PubChem CID 66088881) has the molecular formula C13H13BrClFN2 and a molecular weight of 331.62 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
PubChem CID66088881
Molecular FormulaC13H13BrClFN2
Molecular Weight331.62 g/mol
Exact Mass329.99
IUPAC Name5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
SMILESFc1cc2c(cc1Br)nc(CCl)n2CC1CCC1
InChIInChI=1S/C13H13BrClFN2/c14-9-4-11-12(5-10(9)16)18(13(6-15)17-11)7-8-2-1-3-8/h4-5,8H,1-3,6-7H2
InChIKeyXSYIYFYNVJRHHC-UHFFFAOYSA-N
XLogP4.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 54.48
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

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
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
3-[[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 66087321
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
5-bromo-2-(chloromethyl)-6-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 66087515
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole (CID 66088881) is 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole is Fc1cc2c(cc1Br)nc(CCl)n2CC1CCC1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole?
The InChIKey is XSYIYFYNVJRHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2/c14-9-4-11-12(5-10(9)16)18(13(6-15)17-11)7-8-2-1-3-8/h4-5,8H,1-3,6-7H2.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole?
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole has a molecular weight of 331.62 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole is sourced from PubChem (CID 66088881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).