Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate
TL;DR: Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate (CAS 6975-13-9) is a chemical compound with molecular formula C7H9F3O2 and molecular weight 182.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
Also Known As: Ethyl 3-(trifluoromethyl)crotonate, ethyl 3-trifluoromethylbutenoate, Ethyl 3-(trifluoromethyl)crotonate?, Ethyl 3-(Trifluoromethyl)-2-butenoate, Ethyl 3-methyl-4,4,4-trifluorobutyrate
| Molecular Formula | C7H9F3O2 |
|---|---|
| Molecular Weight | 182.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 182.05547 |
| Heavy Atoms | 12 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 6975-13-9 |
|---|---|
| SMILES | CCOC(=O)C=C(C)C(F)(F)F |
| InChIKey | OSZLARYVWBUKTG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate (CAS 6975-13-9), with molecular formula C7H9F3O2 and molecular weight 182.06 g/mol. IUPAC: ethyl 4,4,4-trifluoro-3-methylbut-2-enoate.
Chemical Property Profile of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate
Property Insights of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate 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 Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate?
The CAS number of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate is 6975-13-9.
What is the molecular formula of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate?
The molecular formula of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate is C7H9F3O2.
What is the molecular weight of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate?
The molecular weight of Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate is 182.06 g/mol.
Where can I buy Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate?
You can request a quote for Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.