2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide

C13H14ClFIN3O — CID 66093641

IUPAC2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14ClFIN3O/c1-7(13(20)17-2)19-11-5-8(15)9(16)6-10(11)18-12(19)3-4-14/h5-7H,3-4H2,1-2H3,(H,17,20)
InChIKeyDAWNEVTZOZPLHB-UHFFFAOYSA-N
MW409.63 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide

2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide (PubChem CID 66093641) has the molecular formula C13H14ClFIN3O and a molecular weight of 409.63 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
PubChem CID66093641
Molecular FormulaC13H14ClFIN3O
Molecular Weight409.63 g/mol
Exact Mass408.99
IUPAC Name2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14ClFIN3O/c1-7(13(20)17-2)19-11-5-8(15)9(16)6-10(11)18-12(19)3-4-14/h5-7H,3-4H2,1-2H3,(H,17,20)
InChIKeyDAWNEVTZOZPLHB-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-methylpropanamide
CID 66102164
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
CID 66093036
2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 62376352
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 66112385
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699532
2-[6-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N-propylpropanamide
CID 115471248
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346044
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63636686
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide (CID 66093641) is 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide is CNC(=O)C(C)n1c(CCCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is DAWNEVTZOZPLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFIN3O/c1-7(13(20)17-2)19-11-5-8(15)9(16)6-10(11)18-12(19)3-4-14/h5-7H,3-4H2,1-2H3,(H,17,20).
What are the key properties of 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide?
2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 409.63 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 66093641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).