[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium

C14H8FN2OTl — CID 143629688

IUPAC[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium
SMILESO=Cc1ccc(-c2ccc3c(c2)ncn3[Tl])cc1F
InChIInChI=1S/C14H9FN2O.Tl/c15-12-5-9(1-2-11(12)7-18)10-3-4-13-14(6-10)17-8-16-13;/h1-8H,(H,16,17,18);/q;+1/p-1
InChIKeyJVWAACSKGLNBHM-UHFFFAOYSA-M
MW443.61 g/mol
LogP2.59
Rot. Bonds2

About [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium

[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium (PubChem CID 143629688) has the molecular formula C14H8FN2OTl and a molecular weight of 443.61 g/mol. Its IUPAC name is [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium.

Molecular Properties

Compound Name[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium
PubChem CID143629688
Molecular FormulaC14H8FN2OTl
Molecular Weight443.61 g/mol
Exact Mass444.04
IUPAC Name[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium
SMILESO=Cc1ccc(-c2ccc3c(c2)ncn3[Tl])cc1F
InChIInChI=1S/C14H9FN2O.Tl/c15-12-5-9(1-2-11(12)7-18)10-3-4-13-14(6-10)17-8-16-13;/h1-8H,(H,16,17,18);/q;+1/p-1
InChIKeyJVWAACSKGLNBHM-UHFFFAOYSA-M
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium?
The IUPAC name of [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium (CID 143629688) is [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium.
What is the SMILES notation for [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium?
The canonical SMILES for [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium is O=Cc1ccc(-c2ccc3c(c2)ncn3[Tl])cc1F.
What is the InChIKey of [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium?
The InChIKey is JVWAACSKGLNBHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9FN2O.Tl/c15-12-5-9(1-2-11(12)7-18)10-3-4-13-14(6-10)17-8-16-13;/h1-8H,(H,16,17,18);/q;+1/p-1.
What are the key properties of [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium?
[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium has a molecular weight of 443.61 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium is sourced from PubChem (CID 143629688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).