1,3-Dimethyl 2-(trifluoromethyl)propanedioate
TL;DR: 1,3-Dimethyl 2-(trifluoromethyl)propanedioate (CAS 5838-00-6) is a chemical compound with molecular formula C6H7F3O4 and molecular weight 200.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-(trifluoromethyl)propanedioate
Also Known As: Dimethyl(trifluoromethyl)malonate, dimethyl 2-(trifluoromethyl)propanedioate, Dimethyl (trifluoromethyl)propanedioate, Dimethyl-trifluormethyl-malonat, 2-(Trifluoromethyl)malonic acid dimethyl ester
| Molecular Formula | C6H7F3O4 |
|---|---|
| Molecular Weight | 200.03 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 200.02965 |
| Heavy Atoms | 13 |
| Complexity | 194.0 |
Chemical Identifiers
| CAS Number | 5838-00-6 |
|---|---|
| SMILES | COC(=O)C(C(=O)OC)C(F)(F)F |
| InChIKey | ICCFDUWNCARZAE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Dimethyl 2-(trifluoromethyl)propanedioate (CAS 5838-00-6), with molecular formula C6H7F3O4 and molecular weight 200.03 g/mol. IUPAC: dimethyl 2-(trifluoromethyl)propanedioate.
Chemical Property Profile of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate
Property Insights of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl 2-(trifluoromethyl)propanedioate. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Dimethyl 2-(trifluoromethyl)propanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Dimethyl 2-(trifluoromethyl)propanedioate has 0 hydrogen bond donor(s) and 7 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 1,3-Dimethyl 2-(trifluoromethyl)propanedioate?
The CAS number of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate is 5838-00-6.
What is the molecular formula of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate?
The molecular formula of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate is C6H7F3O4.
What is the molecular weight of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate?
The molecular weight of 1,3-Dimethyl 2-(trifluoromethyl)propanedioate is 200.03 g/mol.
Where can I buy 1,3-Dimethyl 2-(trifluoromethyl)propanedioate?
You can request a quote for 1,3-Dimethyl 2-(trifluoromethyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl 2-(trifluoromethyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl 2-(trifluoromethyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.