(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid

C₉H₆FIO₂ — CID 91757423

About (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid

(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid (PubChem CID 91757423) has the molecular formula C₉H₆FIO₂ and a molecular weight of 292.05 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
• PubChem CID: 91757423
• Molecular Formula: C₉H₆FIO₂
• Molecular Weight: 292.05 g/mol
• Exact Mass: 291.94
• IUPAC Name: (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(F)c(I)c1
• InChI: InChI=1S/C9H6FIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: JADWXJSJKWCMLA-DUXPYHPUSA-N
• XLogP: 2.53
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.05
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?

The IUPAC name of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid (CID 91757423) is (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid.

What is the SMILES notation for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?

The canonical SMILES for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(I)c1.

What is the InChIKey of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?

The InChIKey is JADWXJSJKWCMLA-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6FIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+.

What are the key properties of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?

(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid has a molecular weight of 292.05 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 91757423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91757423 — identifiers, structure, computed properties (public domain)

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