(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one

C11H9F3N2O2 — CID 135437360

IUPAC(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-7(17)9(10(18)11(12,13)14)16-15-8-5-3-2-4-6-8/h2-6,18H,1H3/b10-9-,16-15+
InChIKeyATCUHBMFFOAJBV-UEPWTKMESA-N
MW258.20 g/mol
LogP3.69
Rot. Bonds3

About (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one

(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one (PubChem CID 135437360) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one
PubChem CID135437360
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one
SMILESCC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O2/c1-7(17)9(10(18)11(12,13)14)16-15-8-5-3-2-4-6-8/h2-6,18H,1H3/b10-9-,16-15+
InChIKeyATCUHBMFFOAJBV-UEPWTKMESA-N
XLogP3.69
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one?
The IUPAC name of (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one (CID 135437360) is (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one.
What is the SMILES notation for (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one?
The canonical SMILES for (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one is CC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F.
What is the InChIKey of (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one?
The InChIKey is ATCUHBMFFOAJBV-UEPWTKMESA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-7(17)9(10(18)11(12,13)14)16-15-8-5-3-2-4-6-8/h2-6,18H,1H3/b10-9-,16-15+.
What are the key properties of (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one?
(Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one has a molecular weight of 258.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5,5-trifluoro-4-hydroxy-3-phenyldiazenylpent-3-en-2-one is sourced from PubChem (CID 135437360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).