2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide

C11H10BrClFN3O — CID 66088312

IUPAC2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C11H10BrClFN3O/c1-15-11(18)5-17-9-3-7(14)6(12)2-8(9)16-10(17)4-13/h2-3H,4-5H2,1H3,(H,15,18)
InChIKeyGCLNUBNZWATVMW-UHFFFAOYSA-N
MW334.58 g/mol
LogP2.42
Rot. Bonds3

About 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide

2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide (PubChem CID 66088312) has the molecular formula C11H10BrClFN3O and a molecular weight of 334.58 g/mol. Its IUPAC name is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
PubChem CID66088312
Molecular FormulaC11H10BrClFN3O
Molecular Weight334.58 g/mol
Exact Mass332.97
IUPAC Name2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C11H10BrClFN3O/c1-15-11(18)5-17-9-3-7(14)6(12)2-8(9)16-10(17)4-13/h2-3H,4-5H2,1H3,(H,15,18)
InChIKeyGCLNUBNZWATVMW-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.58
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide (CID 66088312) is 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is GCLNUBNZWATVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3O/c1-15-11(18)5-17-9-3-7(14)6(12)2-8(9)16-10(17)4-13/h2-3H,4-5H2,1H3,(H,15,18).
What are the key properties of 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide?
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 334.58 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 66088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).