4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one

C15H7F7N2O — CID 20734312

IUPAC4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(F)cc2)C=C1C(F)(F)F
InChIInChI=1S/C15H7F7N2O/c16-9-1-3-10(4-2-9)24-23-7-8-5-11(14(17,18)19)13(25)12(6-8)15(20,21)22/h1-7H/b24-23+
InChIKeyQNJRUIXUXPAIRD-WCWDXBQESA-N
MW364.22 g/mol
LogP5.35
Rot. Bonds2

About 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one

4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 20734312) has the molecular formula C15H7F7N2O and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID20734312
Molecular FormulaC15H7F7N2O
Molecular Weight364.22 g/mol
Exact Mass364.04
IUPAC Name4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(F)cc2)C=C1C(F)(F)F
InChIInChI=1S/C15H7F7N2O/c16-9-1-3-10(4-2-9)24-23-7-8-5-11(14(17,18)19)13(25)12(6-8)15(20,21)22/h1-7H/b24-23+
InChIKeyQNJRUIXUXPAIRD-WCWDXBQESA-N
XLogP5.35
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.22
LogP ≤ 55.35
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 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 20734312) is 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one is O=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(F)cc2)C=C1C(F)(F)F.
What is the InChIKey of 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is QNJRUIXUXPAIRD-WCWDXBQESA-N. The full InChI is InChI=1S/C15H7F7N2O/c16-9-1-3-10(4-2-9)24-23-7-8-5-11(14(17,18)19)13(25)12(6-8)15(20,21)22/h1-7H/b24-23+.
What are the key properties of 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 364.22 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).