4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
TL;DR: 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione (CAS 720-94-5) is a chemical compound with molecular formula C11H9F3O2 and molecular weight 230.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
Also Known As: 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione, 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione, 1-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione, Celecoxib Impurity I, Celecoxib Impurity 49
| Molecular Formula | C11H9F3O2 |
|---|---|
| Molecular Weight | 230.06 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 230.05547 |
| Heavy Atoms | 16 |
| Complexity | 275.0 |
Chemical Identifiers
| CAS Number | 720-94-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F |
| InChIKey | WRZMHTIRFOFFPY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione (CAS 720-94-5), with molecular formula C11H9F3O2 and molecular weight 230.06 g/mol. IUPAC: 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione.
Chemical Property Profile of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
Property Insights of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione. With a topological polar surface area (TPSA) of 34.1 Ų, 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione has 0 hydrogen bond donor(s) and 5 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 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The CAS number of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione is 720-94-5.
What is the molecular formula of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The molecular formula of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione is C11H9F3O2.
What is the molecular weight of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The molecular weight of 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione is 230.06 g/mol.
Where can I buy 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione?
You can request a quote for 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.