6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole

C12H13BrClFN2 — CID 116738667

IUPAC6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
SMILESCC(C)(C)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2/c1-12(2,3)17-10-4-7(13)8(15)5-9(10)16-11(17)6-14/h4-5H,6H2,1-3H3
InChIKeySOEVVSSVSWZYDP-UHFFFAOYSA-N
MW319.61 g/mol
LogP4.43
Rot. Bonds1

About 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole

6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole (PubChem CID 116738667) has the molecular formula C12H13BrClFN2 and a molecular weight of 319.61 g/mol. Its IUPAC name is 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
PubChem CID116738667
Molecular FormulaC12H13BrClFN2
Molecular Weight319.61 g/mol
Exact Mass317.99
IUPAC Name6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
SMILESCC(C)(C)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H13BrClFN2/c1-12(2,3)17-10-4-7(13)8(15)5-9(10)16-11(17)6-14/h4-5H,6H2,1-3H3
InChIKeySOEVVSSVSWZYDP-UHFFFAOYSA-N
XLogP4.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.61
LogP ≤ 54.43
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-(3-methylpentan-3-yl)benzimidazole
CID 106330234
5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
CID 66088103
6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
6-bromo-2-(chloromethyl)-1-(2,6-dibromophenyl)-5-fluorobenzimidazole
CID 107601497
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330381
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
6-bromo-5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-amine
CID 116738073
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
1-(4-bromo-2,5-difluorophenyl)-5-chloro-2-(chloromethyl)benzimidazole
CID 107614154

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole?
The IUPAC name of 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole (CID 116738667) is 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole.
What is the SMILES notation for 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole?
The canonical SMILES for 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole is CC(C)(C)n1c(CCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole?
The InChIKey is SOEVVSSVSWZYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2/c1-12(2,3)17-10-4-7(13)8(15)5-9(10)16-11(17)6-14/h4-5H,6H2,1-3H3.
What are the key properties of 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole?
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole has a molecular weight of 319.61 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole is sourced from PubChem (CID 116738667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).