Isopropyl 4,4,4-Trifluoroacetoacetate
TL;DR: Isopropyl 4,4,4-Trifluoroacetoacetate (CAS 175230-50-9) 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.
propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
Also Known As: Isopropyl 4,4,4-Trifluoroacetoacetate, Isopropyl 4,4,4-trifluoro-3-oxobutanoate, 4-HEPTANOL, propan-2-yl 4,4,4-trifluoro-3-oxobutanoate, isopropyl-4,4,4-trifluoroacetoacetate
| Molecular Formula | C7H9F3O3 |
|---|---|
| Molecular Weight | 198.05 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 198.05038 |
| Heavy Atoms | 13 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 175230-50-9 |
|---|---|
| SMILES | CC(C)OC(=O)CC(=O)C(F)(F)F |
| InChIKey | XLBGYZLICFMDDS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl 4,4,4-Trifluoroacetoacetate (CAS 175230-50-9), with molecular formula C7H9F3O3 and molecular weight 198.05 g/mol. IUPAC: propan-2-yl 4,4,4-trifluoro-3-oxobutanoate.
Chemical Property Profile of Isopropyl 4,4,4-Trifluoroacetoacetate
Property Insights of Isopropyl 4,4,4-Trifluoroacetoacetate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 4,4,4-Trifluoroacetoacetate. With a topological polar surface area (TPSA) of 43.4 Ų, Isopropyl 4,4,4-Trifluoroacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 4,4,4-Trifluoroacetoacetate 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 Isopropyl 4,4,4-Trifluoroacetoacetate?
The CAS number of Isopropyl 4,4,4-Trifluoroacetoacetate is 175230-50-9.
What is the molecular formula of Isopropyl 4,4,4-Trifluoroacetoacetate?
The molecular formula of Isopropyl 4,4,4-Trifluoroacetoacetate is C7H9F3O3.
What is the molecular weight of Isopropyl 4,4,4-Trifluoroacetoacetate?
The molecular weight of Isopropyl 4,4,4-Trifluoroacetoacetate is 198.05 g/mol.
Where can I buy Isopropyl 4,4,4-Trifluoroacetoacetate?
You can request a quote for Isopropyl 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 Isopropyl 4,4,4-Trifluoroacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 4,4,4-Trifluoroacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.