3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide

C14H16ClFIN3O — CID 106278764

IUPAC3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H16ClFIN3O/c1-7(15)12-19-10-5-9(17)8(16)4-11(10)20(12)6-14(2,3)13(18)21/h4-5,7H,6H2,1-3H3,(H2,18,21)
InChIKeyRURCKUXOUJGDQU-UHFFFAOYSA-N
MW423.66 g/mol
LogP3.59
Rot. Bonds4

About 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide

3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide (PubChem CID 106278764) has the molecular formula C14H16ClFIN3O and a molecular weight of 423.66 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
PubChem CID106278764
Molecular FormulaC14H16ClFIN3O
Molecular Weight423.66 g/mol
Exact Mass423.00
IUPAC Name3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CC(C)(C)C(N)=O
InChIInChI=1S/C14H16ClFIN3O/c1-7(15)12-19-10-5-9(17)8(16)4-11(10)20(12)6-14(2,3)13(18)21/h4-5,7H,6H2,1-3H3,(H2,18,21)
InChIKeyRURCKUXOUJGDQU-UHFFFAOYSA-N
XLogP3.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.66
LogP ≤ 53.59
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'}

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Related Compounds

3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
3-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278745
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
5-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-2,2-dimethylpropanamide
CID 106278723
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide (CID 106278764) is 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide is CC(Cl)c1nc2cc(I)c(F)cc2n1CC(C)(C)C(N)=O.
What is the InChIKey of 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide?
The InChIKey is RURCKUXOUJGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFIN3O/c1-7(15)12-19-10-5-9(17)8(16)4-11(10)20(12)6-14(2,3)13(18)21/h4-5,7H,6H2,1-3H3,(H2,18,21).
What are the key properties of 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide?
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide has a molecular weight of 423.66 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 106278764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).