5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione

C9H5F3O3S — CID 18475238

IUPAC5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione
SMILESO=C(CC(=O)C(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C9H5F3O3S/c10-9(11,12)7(14)4-5(13)8(15)6-2-1-3-16-6/h1-3H,4H2
InChIKeyQORAMAXVQTVYEH-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.02
Rot. Bonds4

About 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione

5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione (PubChem CID 18475238) has the molecular formula C9H5F3O3S and a molecular weight of 250.20 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione.

Molecular Properties

Compound Name5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione
PubChem CID18475238
Molecular FormulaC9H5F3O3S
Molecular Weight250.20 g/mol
Exact Mass249.99
IUPAC Name5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione
SMILESO=C(CC(=O)C(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C9H5F3O3S/c10-9(11,12)7(14)4-5(13)8(15)6-2-1-3-16-6/h1-3H,4H2
InChIKeyQORAMAXVQTVYEH-UHFFFAOYSA-N
XLogP2.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione?
The IUPAC name of 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione (CID 18475238) is 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione.
What is the SMILES notation for 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione?
The canonical SMILES for 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione is O=C(CC(=O)C(F)(F)F)C(=O)c1cccs1.
What is the InChIKey of 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione?
The InChIKey is QORAMAXVQTVYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O3S/c10-9(11,12)7(14)4-5(13)8(15)6-2-1-3-16-6/h1-3H,4H2.
What are the key properties of 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione?
5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione has a molecular weight of 250.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-thiophen-2-ylpentane-1,2,4-trione is sourced from PubChem (CID 18475238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).