2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole

C15H17ClFIN2 — CID 114548659

IUPAC2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
SMILESCC1(C)CCC(n2c(CCl)nc3cc(I)c(F)cc32)C1
InChIInChI=1S/C15H17ClFIN2/c1-15(2)4-3-9(7-15)20-13-5-10(17)11(18)6-12(13)19-14(20)8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyGXLFIIBFYZBJRT-UHFFFAOYSA-N
MW406.67 g/mol
LogP5.27
Rot. Bonds2

About 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole

2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole (PubChem CID 114548659) has the molecular formula C15H17ClFIN2 and a molecular weight of 406.67 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
PubChem CID114548659
Molecular FormulaC15H17ClFIN2
Molecular Weight406.67 g/mol
Exact Mass406.01
IUPAC Name2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
SMILESCC1(C)CCC(n2c(CCl)nc3cc(I)c(F)cc32)C1
InChIInChI=1S/C15H17ClFIN2/c1-15(2)4-3-9(7-15)20-13-5-10(17)11(18)6-12(13)19-14(20)8-16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyGXLFIIBFYZBJRT-UHFFFAOYSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole (CID 114548659) is 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole is CC1(C)CCC(n2c(CCl)nc3cc(I)c(F)cc32)C1.
What is the InChIKey of 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole?
The InChIKey is GXLFIIBFYZBJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFIN2/c1-15(2)4-3-9(7-15)20-13-5-10(17)11(18)6-12(13)19-14(20)8-16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole?
2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole has a molecular weight of 406.67 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 114548659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).