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

C21H23F3N2O — CID 20734247

IUPAC2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)cc(F)cc2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)14-7-12(8-15(19(14)27)21(4,5)6)11-25-26-18-16(23)9-13(22)10-17(18)24/h7-11H,1-6H3/b26-25+
InChIKeyBSROXIOADXNSHM-OCEACIFDSA-N
MW376.42 g/mol
LogP6.60
Rot. Bonds2

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

2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734247) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734247
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2c(F)cc(F)cc2F)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)14-7-12(8-15(19(14)27)21(4,5)6)11-25-26-18-16(23)9-13(22)10-17(18)24/h7-11H,1-6H3/b26-25+
InChIKeyBSROXIOADXNSHM-OCEACIFDSA-N
XLogP6.60
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20734247) is 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2c(F)cc(F)cc2F)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is BSROXIOADXNSHM-OCEACIFDSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-20(2,3)14-7-12(8-15(19(14)27)21(4,5)6)11-25-26-18-16(23)9-13(22)10-17(18)24/h7-11H,1-6H3/b26-25+.
What are the key properties of 2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 376.42 g/mol, XLogP of 6.60, 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-[[(2,4,6-trifluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).