PSANNOUCHBNOPQ-UHFFFAOYSA-N

C₁₁H₇F₉O — CID 541073

About PSANNOUCHBNOPQ-UHFFFAOYSA-N

PSANNOUCHBNOPQ-UHFFFAOYSA-N (PubChem CID 541073) has the molecular formula C₁₁H₇F₉O and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone.

Molecular Properties

• Compound Name: PSANNOUCHBNOPQ-UHFFFAOYSA-N
• PubChem CID: 541073
• Molecular Formula: C₁₁H₇F₉O
• Molecular Weight: 326.16 g/mol
• Exact Mass: 326.04
• IUPAC Name: 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone
• SMILES: CC(=O)C1=CC(C(F)(F)F)C=C(C(F)(F)F)C1C(F)(F)F
• InChI: InChI=1S/C11H7F9O/c1-4(21)6-2-5(9(12,13)14)3-7(10(15,16)17)8(6)11(18,19)20/h2-3,5,8H,1H3
• InChIKey: PSANNOUCHBNOPQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.16
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PSANNOUCHBNOPQ-UHFFFAOYSA-N?

The IUPAC name of PSANNOUCHBNOPQ-UHFFFAOYSA-N (CID 541073) is 1-[3,5,6-tris(trifluoromethyl)cyclohexa-1,4-dien-1-yl]ethanone.

What is the SMILES notation for PSANNOUCHBNOPQ-UHFFFAOYSA-N?

The canonical SMILES for PSANNOUCHBNOPQ-UHFFFAOYSA-N is CC(=O)C1=CC(C(F)(F)F)C=C(C(F)(F)F)C1C(F)(F)F.

What is the InChIKey of PSANNOUCHBNOPQ-UHFFFAOYSA-N?

The InChIKey is PSANNOUCHBNOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O/c1-4(21)6-2-5(9(12,13)14)3-7(10(15,16)17)8(6)11(18,19)20/h2-3,5,8H,1H3.

What are the key properties of PSANNOUCHBNOPQ-UHFFFAOYSA-N?

PSANNOUCHBNOPQ-UHFFFAOYSA-N has a molecular weight of 326.16 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for PSANNOUCHBNOPQ-UHFFFAOYSA-N is sourced from PubChem (CID 541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 541073 — identifiers, structure, computed properties (public domain)

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