4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one

C14H8F3IN2O2 — CID 59386368

IUPAC4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one
SMILESCOc1cc(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F
InChIInChI=1S/C14H8F3IN2O2/c1-22-10-5-8(16)11(17)13-12(10)19-14(21)20(13)9-3-2-6(18)4-7(9)15/h2-5H,1H3,(H,19,21)
InChIKeyYPFLLTAFCYQUGO-UHFFFAOYSA-N
MW420.13 g/mol
LogP3.35
Rot. Bonds2

About 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one

4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one (PubChem CID 59386368) has the molecular formula C14H8F3IN2O2 and a molecular weight of 420.13 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one
PubChem CID59386368
Molecular FormulaC14H8F3IN2O2
Molecular Weight420.13 g/mol
Exact Mass419.96
IUPAC Name4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one
SMILESCOc1cc(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F
InChIInChI=1S/C14H8F3IN2O2/c1-22-10-5-8(16)11(17)13-12(10)19-14(21)20(13)9-3-2-6(18)4-7(9)15/h2-5H,1H3,(H,19,21)
InChIKeyYPFLLTAFCYQUGO-UHFFFAOYSA-N
XLogP3.35
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one (CID 59386368) is 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one is COc1cc(F)c(F)c2c1[nH]c(=O)n2-c1ccc(I)cc1F.
What is the InChIKey of 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one?
The InChIKey is YPFLLTAFCYQUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3IN2O2/c1-22-10-5-8(16)11(17)13-12(10)19-14(21)20(13)9-3-2-6(18)4-7(9)15/h2-5H,1H3,(H,19,21).
What are the key properties of 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one?
4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one has a molecular weight of 420.13 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-fluoro-4-iodophenyl)-7-methoxy-1H-benzimidazol-2-one is sourced from PubChem (CID 59386368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).