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

C12H11F3N2O3 — CID 135431286

IUPACethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(10(18)12(13,14)15)17-16-8-6-4-3-5-7-8/h3-7,18H,2H2,1H3/b10-9-,17-16+
InChIKeyVIGVOIMFLWUOHS-WXYFSRDHSA-N
MW288.22 g/mol
LogP3.67
Rot. Bonds4

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

ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate (PubChem CID 135431286) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
PubChem CID135431286
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(10(18)12(13,14)15)17-16-8-6-4-3-5-7-8/h3-7,18H,2H2,1H3/b10-9-,17-16+
InChIKeyVIGVOIMFLWUOHS-WXYFSRDHSA-N
XLogP3.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.67
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 ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate (CID 135431286) is ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1)=C(/O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The InChIKey is VIGVOIMFLWUOHS-WXYFSRDHSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-2-20-11(19)9(10(18)12(13,14)15)17-16-8-6-4-3-5-7-8/h3-7,18H,2H2,1H3/b10-9-,17-16+.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate has a molecular weight of 288.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-phenyldiazenylbut-2-enoate is sourced from PubChem (CID 135431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).