7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene

C₉H₅BrFIS — CID 130914557

About 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene

7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene (PubChem CID 130914557) has the molecular formula C₉H₅BrFIS and a molecular weight of 371.01 g/mol. Its IUPAC name is 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene.

Molecular Properties

• Compound Name: 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
• PubChem CID: 130914557
• Molecular Formula: C₉H₅BrFIS
• Molecular Weight: 371.01 g/mol
• Exact Mass: 369.83
• IUPAC Name: 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
• SMILES: Fc1csc2c(CBr)c(I)ccc12
• InChI: InChI=1S/C9H5BrFIS/c10-3-6-8(12)2-1-5-7(11)4-13-9(5)6/h1-2,4H,3H2
• InChIKey: ZNRRWZAOLUPBOM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?

The IUPAC name of 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene (CID 130914557) is 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene.

What is the SMILES notation for 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?

The canonical SMILES for 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene is Fc1csc2c(CBr)c(I)ccc12.

What is the InChIKey of 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?

The InChIKey is ZNRRWZAOLUPBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFIS/c10-3-6-8(12)2-1-5-7(11)4-13-9(5)6/h1-2,4H,3H2.

What are the key properties of 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?

7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene has a molecular weight of 371.01 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene is sourced from PubChem (CID 130914557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130914557 — identifiers, structure, computed properties (public domain)

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