2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione

C8H5F3O3S — CID 175024265

IUPAC2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione
SMILESO=C(c1ccc(O)s1)C(F)C(=O)C(F)F
InChIInChI=1S/C8H5F3O3S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8,12H
InChIKeyXLXJZPDOUANKND-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.81
Rot. Bonds4

About 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione

2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione (PubChem CID 175024265) has the molecular formula C8H5F3O3S and a molecular weight of 238.19 g/mol. Its IUPAC name is 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione
PubChem CID175024265
Molecular FormulaC8H5F3O3S
Molecular Weight238.19 g/mol
Exact Mass237.99
IUPAC Name2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione
SMILESO=C(c1ccc(O)s1)C(F)C(=O)C(F)F
InChIInChI=1S/C8H5F3O3S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8,12H
InChIKeyXLXJZPDOUANKND-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione?
The IUPAC name of 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione (CID 175024265) is 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione.
What is the SMILES notation for 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione?
The canonical SMILES for 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione is O=C(c1ccc(O)s1)C(F)C(=O)C(F)F.
What is the InChIKey of 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione?
The InChIKey is XLXJZPDOUANKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8,12H.
What are the key properties of 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione?
2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione has a molecular weight of 238.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-1-(5-hydroxythiophen-2-yl)butane-1,3-dione is sourced from PubChem (CID 175024265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).