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

C16H7F9N2O — CID 20734235

IUPAC2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C1C(F)(F)F
InChIInChI=1S/C16H7F9N2O/c17-14(18,19)9-1-3-10(4-2-9)27-26-7-8-5-11(15(20,21)22)13(28)12(6-8)16(23,24)25/h1-7H/b27-26+
InChIKeyCUHPPNNRWDONIV-CYYJNZCTSA-N
MW414.23 g/mol
LogP6.23
Rot. Bonds2

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

2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 20734235) has the molecular formula C16H7F9N2O and a molecular weight of 414.23 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID20734235
Molecular FormulaC16H7F9N2O
Molecular Weight414.23 g/mol
Exact Mass414.04
IUPAC Name2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C1C(F)(F)F
InChIInChI=1S/C16H7F9N2O/c17-14(18,19)9-1-3-10(4-2-9)27-26-7-8-5-11(15(20,21)22)13(28)12(6-8)16(23,24)25/h1-7H/b27-26+
InChIKeyCUHPPNNRWDONIV-CYYJNZCTSA-N
XLogP6.23
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.23
LogP ≤ 56.23
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-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 20734235) is 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is O=C1C(C(F)(F)F)=CC(=C/N=N/c2ccc(C(F)(F)F)cc2)C=C1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is CUHPPNNRWDONIV-CYYJNZCTSA-N. The full InChI is InChI=1S/C16H7F9N2O/c17-14(18,19)9-1-3-10(4-2-9)27-26-7-8-5-11(15(20,21)22)13(28)12(6-8)16(23,24)25/h1-7H/b27-26+.
What are the key properties of 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 414.23 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).