2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one

C22H25F3N2O — CID 20734244

About 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734244) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 20734244
• Molecular Formula: C22H25F3N2O
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.19
• IUPAC Name: 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(/N=N/c1c(F)cc(F)cc1F)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
• InChI: InChI=1S/C22H25F3N2O/c1-12(26-27-19-17(24)10-14(23)11-18(19)25)13-8-15(21(2,3)4)20(28)16(9-13)22(5,6)7/h8-11H,1-7H3/b27-26+
• InChIKey: YXXGZLCMQJFPIJ-CYYJNZCTSA-N
• XLogP: 6.99
• TPSA: 41.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one (CID 20734244) is 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is CC(/N=N/c1c(F)cc(F)cc1F)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.

What is the InChIKey of 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is YXXGZLCMQJFPIJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-12(26-27-19-17(24)10-14(23)11-18(19)25)13-8-15(21(2,3)4)20(28)16(9-13)22(5,6)7/h8-11H,1-7H3/b27-26+.

What are the key properties of 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 390.45 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[1-[(2,4,6-trifluorophenyl)diazenyl]ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).