methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate

C11H9F3N2O3 — CID 164611089

IUPACmethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3/c1-19-10(18)8(9(17)11(12,13)14)16-15-7-5-3-2-4-6-7/h2-6,17H,1H3/b9-8-,16-15+
InChIKeyJFERDVJJLTWAKE-ZHEVCFECSA-N
MW274.20 g/mol
LogP3.28
Rot. Bonds3

About methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate

methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate (PubChem CID 164611089) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
PubChem CID164611089
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Namemethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCOC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3/c1-19-10(18)8(9(17)11(12,13)14)16-15-7-5-3-2-4-6-7/h2-6,17H,1H3/b9-8-,16-15+
InChIKeyJFERDVJJLTWAKE-ZHEVCFECSA-N
XLogP3.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The IUPAC name of methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate (CID 164611089) is methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The canonical SMILES for methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate is COC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F.
What is the InChIKey of methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The InChIKey is JFERDVJJLTWAKE-ZHEVCFECSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-19-10(18)8(9(17)11(12,13)14)16-15-7-5-3-2-4-6-7/h2-6,17H,1H3/b9-8-,16-15+.
What are the key properties of methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate has a molecular weight of 274.20 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate is sourced from PubChem (CID 164611089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).