4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one

C15H3F11N2O — CID 22899865

IUPAC4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C1C(F)(F)F
InChIInChI=1S/C15H3F11N2O/c16-7-8(17)10(19)12(11(20)9(7)18)28-27-3-4-1-5(14(21,22)23)13(29)6(2-4)15(24,25)26/h1-3H/b28-27+
InChIKeyRFRLMGNDJFMQBH-BYYHNAKLSA-N
MW436.18 g/mol
LogP5.91
Rot. Bonds2

About 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one

4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 22899865) has the molecular formula C15H3F11N2O and a molecular weight of 436.18 g/mol. Its IUPAC name is 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID22899865
Molecular FormulaC15H3F11N2O
Molecular Weight436.18 g/mol
Exact Mass436.01
IUPAC Name4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C1C(F)(F)F
InChIInChI=1S/C15H3F11N2O/c16-7-8(17)10(19)12(11(20)9(7)18)28-27-3-4-1-5(14(21,22)23)13(29)6(2-4)15(24,25)26/h1-3H/b28-27+
InChIKeyRFRLMGNDJFMQBH-BYYHNAKLSA-N
XLogP5.91
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.18
LogP ≤ 55.91
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 22899865) is 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one is O=C1C(C(F)(F)F)=CC(=C/N=N/c2c(F)c(F)c(F)c(F)c2F)C=C1C(F)(F)F.
What is the InChIKey of 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is RFRLMGNDJFMQBH-BYYHNAKLSA-N. The full InChI is InChI=1S/C15H3F11N2O/c16-7-8(17)10(19)12(11(20)9(7)18)28-27-3-4-1-5(14(21,22)23)13(29)6(2-4)15(24,25)26/h1-3H/b28-27+.
What are the key properties of 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one?
4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 436.18 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]-2,6-bis(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22899865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).