5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one

C12H15F3N2O — CID 174487736

IUPAC5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.[N-]=[N+]=C1C=CC=CC1C(F)(F)F
InChIInChI=1S/C7H5F3N2.C5H10O/c8-7(9,10)5-3-1-2-4-6(5)12-11;1-3-5(6)4-2/h1-5H;3-4H2,1-2H3
InChIKeyOZEAJCLYOCPPED-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.34
Rot. Bonds2

About 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one

5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one (PubChem CID 174487736) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one.

Molecular Properties

Compound Name5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one
PubChem CID174487736
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.[N-]=[N+]=C1C=CC=CC1C(F)(F)F
InChIInChI=1S/C7H5F3N2.C5H10O/c8-7(9,10)5-3-1-2-4-6(5)12-11;1-3-5(6)4-2/h1-5H;3-4H2,1-2H3
InChIKeyOZEAJCLYOCPPED-UHFFFAOYSA-N
XLogP3.34
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one?
The IUPAC name of 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one (CID 174487736) is 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one.
What is the SMILES notation for 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one?
The canonical SMILES for 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one is CCC(=O)CC.[N-]=[N+]=C1C=CC=CC1C(F)(F)F.
What is the InChIKey of 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one?
The InChIKey is OZEAJCLYOCPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2.C5H10O/c8-7(9,10)5-3-1-2-4-6(5)12-11;1-3-5(6)4-2/h1-5H;3-4H2,1-2H3.
What are the key properties of 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one?
5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one has a molecular weight of 260.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-6-(trifluoromethyl)cyclohexa-1,3-diene;pentan-3-one is sourced from PubChem (CID 174487736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).