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

C13H12BrClFN3O — CID 116738808

IUPAC2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
SMILESO=C(Cn1c(CCl)nc2cc(F)c(Br)cc21)NC1CC1
InChIInChI=1S/C13H12BrClFN3O/c14-8-3-11-10(4-9(8)16)18-12(5-15)19(11)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyGETWXSFWXVMXFD-UHFFFAOYSA-N
MW360.61 g/mol
LogP2.96
Rot. Bonds4

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

2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide (PubChem CID 116738808) has the molecular formula C13H12BrClFN3O and a molecular weight of 360.61 g/mol. Its IUPAC name is 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
PubChem CID116738808
Molecular FormulaC13H12BrClFN3O
Molecular Weight360.61 g/mol
Exact Mass358.98
IUPAC Name2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
SMILESO=C(Cn1c(CCl)nc2cc(F)c(Br)cc21)NC1CC1
InChIInChI=1S/C13H12BrClFN3O/c14-8-3-11-10(4-9(8)16)18-12(5-15)19(11)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20)
InChIKeyGETWXSFWXVMXFD-UHFFFAOYSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
3-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 103593840
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 116738415
2-[2-(chloromethyl)imidazo[4,5-c]pyridin-1-yl]-N-cyclopropylacetamide
CID 79292582
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-[2-(chloromethyl)-5-isocyanobenzimidazol-1-yl]-N-cyclohexylacetamide
CID 20585754
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-N-cyclopropylacetamide
CID 62595456

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide (CID 116738808) is 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide is O=C(Cn1c(CCl)nc2cc(F)c(Br)cc21)NC1CC1.
What is the InChIKey of 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
The InChIKey is GETWXSFWXVMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFN3O/c14-8-3-11-10(4-9(8)16)18-12(5-15)19(11)6-13(20)17-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,20).
What are the key properties of 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide?
2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide has a molecular weight of 360.61 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 116738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).