N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide

C12H11F3IN3O — CID 143549922

IUPACN-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(C(F)(F)F)n(C(C)I)c2c1
InChIInChI=1S/C12H11F3IN3O/c1-6(16)19-10-5-8(17-7(2)20)3-4-9(10)18-11(19)12(13,14)15/h3-6H,1-2H3,(H,17,20)
InChIKeyOAGGEQDISPZRAL-UHFFFAOYSA-N
MW397.14 g/mol
LogP3.97
Rot. Bonds2

About N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide

N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide (PubChem CID 143549922) has the molecular formula C12H11F3IN3O and a molecular weight of 397.14 g/mol. Its IUPAC name is N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
PubChem CID143549922
Molecular FormulaC12H11F3IN3O
Molecular Weight397.14 g/mol
Exact Mass396.99
IUPAC NameN-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(C(F)(F)F)n(C(C)I)c2c1
InChIInChI=1S/C12H11F3IN3O/c1-6(16)19-10-5-8(17-7(2)20)3-4-9(10)18-11(19)12(13,14)15/h3-6H,1-2H3,(H,17,20)
InChIKeyOAGGEQDISPZRAL-UHFFFAOYSA-N
XLogP3.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The IUPAC name of N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide (CID 143549922) is N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide is CC(=O)Nc1ccc2nc(C(F)(F)F)n(C(C)I)c2c1.
What is the InChIKey of N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
The InChIKey is OAGGEQDISPZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3IN3O/c1-6(16)19-10-5-8(17-7(2)20)3-4-9(10)18-11(19)12(13,14)15/h3-6H,1-2H3,(H,17,20).
What are the key properties of N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide?
N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide has a molecular weight of 397.14 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-iodoethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide is sourced from PubChem (CID 143549922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).