6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole

C14H13BrClFN2O — CID 116739246

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
SMILESFc1cc2nc(CCl)n(C3CC4CCC3O4)c2cc1Br
InChIInChI=1S/C14H13BrClFN2O/c15-8-4-11-10(5-9(8)17)18-14(6-16)19(11)12-3-7-1-2-13(12)20-7/h4-5,7,12-13H,1-3,6H2
InChIKeyNPKCYZOBZGWMLJ-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.17
Rot. Bonds2

About 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole (PubChem CID 116739246) has the molecular formula C14H13BrClFN2O and a molecular weight of 359.63 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
PubChem CID116739246
Molecular FormulaC14H13BrClFN2O
Molecular Weight359.63 g/mol
Exact Mass357.99
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
SMILESFc1cc2nc(CCl)n(C3CC4CCC3O4)c2cc1Br
InChIInChI=1S/C14H13BrClFN2O/c15-8-4-11-10(5-9(8)17)18-14(6-16)19(11)12-3-7-1-2-13(12)20-7/h4-5,7,12-13H,1-3,6H2
InChIKeyNPKCYZOBZGWMLJ-UHFFFAOYSA-N
XLogP4.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.17
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-6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
CID 80720509
6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 116738926
5-bromo-2-(chloromethyl)-6-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 66087515
6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
CID 116738949
5,6-dichloro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
CID 80720938
6-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazol-2-amine
CID 80720770
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
5,6-dichloro-2-(1-chloroethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 80716074
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
CID 116739419
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole (CID 116739246) is 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole is Fc1cc2nc(CCl)n(C3CC4CCC3O4)c2cc1Br.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
The InChIKey is NPKCYZOBZGWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN2O/c15-8-4-11-10(5-9(8)17)18-14(6-16)19(11)12-3-7-1-2-13(12)20-7/h4-5,7,12-13H,1-3,6H2.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole has a molecular weight of 359.63 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole is sourced from PubChem (CID 116739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).