3-chloro-2-fluoro-N-(4-iodobutyl)benzamide

C₁₁H₁₂ClFINO — CID 106846240

About 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide

3-chloro-2-fluoro-N-(4-iodobutyl)benzamide (PubChem CID 106846240) has the molecular formula C₁₁H₁₂ClFINO and a molecular weight of 355.58 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
• PubChem CID: 106846240
• Molecular Formula: C₁₁H₁₂ClFINO
• Molecular Weight: 355.58 g/mol
• Exact Mass: 354.96
• IUPAC Name: 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
• SMILES: O=C(NCCCCI)c1cccc(Cl)c1F
• InChI: InChI=1S/C11H12ClFINO/c12-9-5-3-4-8(10(9)13)11(16)15-7-2-1-6-14/h3-5H,1-2,6-7H2,(H,15,16)
• InChIKey: MFFKSMKAWRMAJN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide?

The IUPAC name of 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide (CID 106846240) is 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide.

What is the SMILES notation for 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide?

The canonical SMILES for 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide is O=C(NCCCCI)c1cccc(Cl)c1F.

What is the InChIKey of 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide?

The InChIKey is MFFKSMKAWRMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFINO/c12-9-5-3-4-8(10(9)13)11(16)15-7-2-1-6-14/h3-5H,1-2,6-7H2,(H,15,16).

What are the key properties of 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide?

3-chloro-2-fluoro-N-(4-iodobutyl)benzamide has a molecular weight of 355.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-fluoro-N-(4-iodobutyl)benzamide is sourced from PubChem (CID 106846240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106846240 — identifiers, structure, computed properties (public domain)

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