1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone

C₈H₆F₄O — CID 11264020

About 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone

1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone (PubChem CID 11264020) has the molecular formula C₈H₆F₄O and a molecular weight of 194.13 g/mol. Its IUPAC name is 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone
• PubChem CID: 11264020
• Molecular Formula: C₈H₆F₄O
• Molecular Weight: 194.13 g/mol
• Exact Mass: 194.04
• IUPAC Name: 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone
• SMILES: CC(=O)C1=CC(F)(F)C=CC1(F)F
• InChI: InChI=1S/C8H6F4O/c1-5(13)6-4-7(9,10)2-3-8(6,11)12/h2-4H,1H3
• InChIKey: MOBIEGFFXDOBNE-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.13
LogP ≤ 5	2.34
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 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?

The IUPAC name of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone (CID 11264020) is 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone.

What is the SMILES notation for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?

The canonical SMILES for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone is CC(=O)C1=CC(F)(F)C=CC1(F)F.

What is the InChIKey of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?

The InChIKey is MOBIEGFFXDOBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O/c1-5(13)6-4-7(9,10)2-3-8(6,11)12/h2-4H,1H3.

What are the key properties of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?

1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone has a molecular weight of 194.13 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 11264020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11264020 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.