5-bromo-3,4-difluoro-2-iodoaniline

C₆H₃BrF₂IN — CID 171518505

About 5-bromo-3,4-difluoro-2-iodoaniline

5-bromo-3,4-difluoro-2-iodoaniline (PubChem CID 171518505) has the molecular formula C₆H₃BrF₂IN and a molecular weight of 333.90 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-2-iodoaniline.

Molecular Properties

• Compound Name: 5-bromo-3,4-difluoro-2-iodoaniline
• PubChem CID: 171518505
• Molecular Formula: C₆H₃BrF₂IN
• Molecular Weight: 333.90 g/mol
• Exact Mass: 332.85
• IUPAC Name: 5-bromo-3,4-difluoro-2-iodoaniline
• SMILES: Nc1cc(Br)c(F)c(F)c1I
• InChI: InChI=1S/C6H3BrF2IN/c7-2-1-3(11)6(10)5(9)4(2)8/h1H,11H2
• InChIKey: AWLAAOJDAOLQCM-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.90
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-2-iodoaniline?

The IUPAC name of 5-bromo-3,4-difluoro-2-iodoaniline (CID 171518505) is 5-bromo-3,4-difluoro-2-iodoaniline.

What is the SMILES notation for 5-bromo-3,4-difluoro-2-iodoaniline?

The canonical SMILES for 5-bromo-3,4-difluoro-2-iodoaniline is Nc1cc(Br)c(F)c(F)c1I.

What is the InChIKey of 5-bromo-3,4-difluoro-2-iodoaniline?

The InChIKey is AWLAAOJDAOLQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2IN/c7-2-1-3(11)6(10)5(9)4(2)8/h1H,11H2.

What are the key properties of 5-bromo-3,4-difluoro-2-iodoaniline?

5-bromo-3,4-difluoro-2-iodoaniline has a molecular weight of 333.90 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3,4-difluoro-2-iodoaniline is sourced from PubChem (CID 171518505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171518505 — identifiers, structure, computed properties (public domain)

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