Thenoyltrifluoroacetone
TL;DR: Thenoyltrifluoroacetone (CAS 326-91-0) is a chemical compound with molecular formula C8H5F3O2S and molecular weight 222.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
Also Known As: 2-Thenoyltrifluoroacetone, THENOYLTRIFLUOROACETONE, ttfa, TTFA cpd, alpha-Thenoyltrifluoroacetone
| Molecular Formula | C8H5F3O2S |
|---|---|
| Molecular Weight | 222.00 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 62.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 221.99623 |
| Heavy Atoms | 14 |
| Complexity | 249.0 |
| Melting Point | 42 |
| Boiling Point | 96-98 °C at 8.00E+00 mm Hg |
| Vapor Pressure | 0.0069 [mmHg] |
Chemical Identifiers
| CAS Number | 326-91-0 |
|---|---|
| SMILES | C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F |
| InChIKey | TXBBUSUXYMIVOS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thenoyltrifluoroacetone (CAS 326-91-0), with molecular formula C8H5F3O2S and molecular weight 222.00 g/mol. IUPAC: 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.
Chemical Property Profile of Thenoyltrifluoroacetone
Property Insights of Thenoyltrifluoroacetone
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thenoyltrifluoroacetone. The TPSA of 62.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Thenoyltrifluoroacetone. Following Lipinski's Rule of Five, Thenoyltrifluoroacetone has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thenoyltrifluoroacetone?
The CAS number of Thenoyltrifluoroacetone is 326-91-0.
What is the molecular formula of Thenoyltrifluoroacetone?
The molecular formula of Thenoyltrifluoroacetone is C8H5F3O2S.
What is the molecular weight of Thenoyltrifluoroacetone?
The molecular weight of Thenoyltrifluoroacetone is 222.00 g/mol.
Where can I buy Thenoyltrifluoroacetone?
You can request a quote for Thenoyltrifluoroacetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thenoyltrifluoroacetone?
Yes, KEHONG BIO provides custom synthesis services for Thenoyltrifluoroacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.