Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
TL;DR: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate (CAS 52317-97-2) is a chemical compound with molecular formula C7H9F3O3 and molecular weight 198.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
Also Known As: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate, ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate, NIFURMERONE, zlchem 125, Ethyl 4,4,4-Trifluoro-2-methyl-3-oxobutyrate
| Molecular Formula | C7H9F3O3 |
|---|---|
| Molecular Weight | 198.05 g/mol |
| LogP | 1.317 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 198.05038 |
| Heavy Atoms | 13 |
| Complexity | 209.51854 |
Chemical Identifiers
| CAS Number | 52317-97-2 |
|---|---|
| SMILES | CCOC(=O)C(C)C(=O)C(F)(F)F |
Product Overview
Ethyl 2-methyl-4,4,4-trifluoroacetoacetate (CAS 52317-97-2), with molecular formula C7H9F3O3 and molecular weight 198.05 g/mol. IUPAC: ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
Property Insights of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
The XLogP value of 1.317 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-methyl-4,4,4-trifluoroacetoacetate. With a topological polar surface area (TPSA) of 43.37 Ų, Ethyl 2-methyl-4,4,4-trifluoroacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-methyl-4,4,4-trifluoroacetoacetate has 0 hydrogen bond donor(s) and 3 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 Ethyl 2-methyl-4,4,4-trifluoroacetoacetate?
The CAS number of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate is 52317-97-2.
What is the molecular formula of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate?
The molecular formula of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate is C7H9F3O3.
What is the molecular weight of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate?
The molecular weight of Ethyl 2-methyl-4,4,4-trifluoroacetoacetate is 198.05 g/mol.
Where can I buy Ethyl 2-methyl-4,4,4-trifluoroacetoacetate?
You can request a quote for Ethyl 2-methyl-4,4,4-trifluoroacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-methyl-4,4,4-trifluoroacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-methyl-4,4,4-trifluoroacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.