2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide

C13H14ClFIN3O — CID 66095691

IUPAC2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14ClFIN3O/c1-2-3-17-13(20)7-19-11-4-8(15)9(16)5-10(11)18-12(19)6-14/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyXKRWAJGZMJPHCP-UHFFFAOYSA-N
MW409.63 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide

2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide (PubChem CID 66095691) has the molecular formula C13H14ClFIN3O and a molecular weight of 409.63 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
PubChem CID66095691
Molecular FormulaC13H14ClFIN3O
Molecular Weight409.63 g/mol
Exact Mass408.99
IUPAC Name2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C13H14ClFIN3O/c1-2-3-17-13(20)7-19-11-4-8(15)9(16)5-10(11)18-12(19)6-14/h4-5H,2-3,6-7H2,1H3,(H,17,20)
InChIKeyXKRWAJGZMJPHCP-UHFFFAOYSA-N
XLogP3.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 53.05
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

2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 66088312
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79302461
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N-ethylacetamide
CID 43661207
2-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 115322756
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide (CID 66095691) is 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide?
The InChIKey is XKRWAJGZMJPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFIN3O/c1-2-3-17-13(20)7-19-11-4-8(15)9(16)5-10(11)18-12(19)6-14/h4-5H,2-3,6-7H2,1H3,(H,17,20).
What are the key properties of 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide?
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide has a molecular weight of 409.63 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 66095691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).