3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione

C12H11F3N2O3 — CID 91552652

IUPAC3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione
SMILESCC(=O)C(/N=N/c1ccc(OC(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C12H11F3N2O3/c1-7(18)11(8(2)19)17-16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,11H,1-2H3/b17-16+
InChIKeyLUFWFPSGUGUSOB-WUKNDPDISA-N
MW288.23 g/mol
LogP3.22
Rot. Bonds5

About 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione

3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione (PubChem CID 91552652) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione
PubChem CID91552652
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione
SMILESCC(=O)C(/N=N/c1ccc(OC(F)(F)F)cc1)C(C)=O
InChIInChI=1S/C12H11F3N2O3/c1-7(18)11(8(2)19)17-16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,11H,1-2H3/b17-16+
InChIKeyLUFWFPSGUGUSOB-WUKNDPDISA-N
XLogP3.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]methanimine
CID 118183095
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
propyl 4-[(1-ethoxy-1,3-dioxobutan-2-yl)diazenyl]benzoate
CID 170922511
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
N-[3-hydroxy-1-[4-(trifluoromethoxy)phenyl]propyl]acetamide
CID 144950554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione?
The IUPAC name of 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione (CID 91552652) is 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione?
The canonical SMILES for 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione is CC(=O)C(/N=N/c1ccc(OC(F)(F)F)cc1)C(C)=O.
What is the InChIKey of 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione?
The InChIKey is LUFWFPSGUGUSOB-WUKNDPDISA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-7(18)11(8(2)19)17-16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,11H,1-2H3/b17-16+.
What are the key properties of 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione?
3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione has a molecular weight of 288.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethoxy)phenyl]diazenyl]pentane-2,4-dione is sourced from PubChem (CID 91552652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).