2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione

C₉H₃F₇O₂ — CID 15194720

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione

2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15194720) has the molecular formula C₉H₃F₇O₂ and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 15194720
• Molecular Formula: C₉H₃F₇O₂
• Molecular Weight: 276.11 g/mol
• Exact Mass: 276.00
• IUPAC Name: 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
• SMILES: O=C1C=CC(=O)C(C(F)(F)C(F)(F)C(F)(F)F)=C1
• InChI: InChI=1S/C9H3F7O2/c10-7(11,8(12,13)9(14,15)16)5-3-4(17)1-2-6(5)18/h1-3H
• InChIKey: YMLXSXDKKYTGML-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.11
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione (CID 15194720) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C(F)(F)C(F)(F)C(F)(F)F)=C1.

What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is YMLXSXDKKYTGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2/c10-7(11,8(12,13)9(14,15)16)5-3-4(17)1-2-6(5)18/h1-3H.

What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?

2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.11 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15194720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15194720 — identifiers, structure, computed properties (public domain)

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