4,4,4-Trifluoro-3-methylbut-2-enoic acid
TL;DR: 4,4,4-Trifluoro-3-methylbut-2-enoic acid (CAS 400-28-2) is a chemical compound with molecular formula C5H5F3O2 and molecular weight 154.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,4-trifluoro-3-methylbut-2-enoic acid
Also Known As: 3-(Trifluoromethyl)crotonic acid, HedDpAdIAICICHiCEiUMLBB`, 4,4,4-Trifluoro-3-methyl-2-butenoic acid, 4,4,4-trifluoro-3-methylbut-2-enoic acid, beta-Trifluoromethylcrotonic acid
| Molecular Formula | C5H5F3O2 |
|---|---|
| Molecular Weight | 154.02 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 154.02417 |
| Heavy Atoms | 10 |
| Complexity | 168.0 |
Chemical Identifiers
| CAS Number | 400-28-2 |
|---|---|
| SMILES | CC(=CC(=O)O)C(F)(F)F |
| InChIKey | QRRCTLYMABZQCS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4,4-Trifluoro-3-methylbut-2-enoic acid (CAS 400-28-2), with molecular formula C5H5F3O2 and molecular weight 154.02 g/mol. IUPAC: 4,4,4-trifluoro-3-methylbut-2-enoic acid.
Chemical Property Profile of 4,4,4-Trifluoro-3-methylbut-2-enoic acid
Property Insights of 4,4,4-Trifluoro-3-methylbut-2-enoic acid
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4,4-Trifluoro-3-methylbut-2-enoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 4,4,4-Trifluoro-3-methylbut-2-enoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4,4-Trifluoro-3-methylbut-2-enoic acid has 1 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-3-methylbut-2-enoic acid?
The CAS number of 4,4,4-Trifluoro-3-methylbut-2-enoic acid is 400-28-2.
What is the molecular formula of 4,4,4-Trifluoro-3-methylbut-2-enoic acid?
The molecular formula of 4,4,4-Trifluoro-3-methylbut-2-enoic acid is C5H5F3O2.
What is the molecular weight of 4,4,4-Trifluoro-3-methylbut-2-enoic acid?
The molecular weight of 4,4,4-Trifluoro-3-methylbut-2-enoic acid is 154.02 g/mol.
Where can I buy 4,4,4-Trifluoro-3-methylbut-2-enoic acid?
You can request a quote for 4,4,4-Trifluoro-3-methylbut-2-enoic acid 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-3-methylbut-2-enoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4,4,4-Trifluoro-3-methylbut-2-enoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.