Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
TL;DR: Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate (CAS 328-62-1) is a chemical compound with molecular formula C7H10F3NO4 and molecular weight 229.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
Also Known As: ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate, 4,4,4-trifluoro-3-nitromethyl-butyric acid ethyl ester, J1.904.765B, 3-(Trifluoromethyl)-4-nitrobutanoic acid ethyl ester, 4,4,4-trifluoro-3-(nitromethyl)butyric acid ethyl ester
| Molecular Formula | C7H10F3NO4 |
|---|---|
| Molecular Weight | 229.06 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 229.0562 |
| Heavy Atoms | 15 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 328-62-1 |
|---|---|
| SMILES | CCOC(=O)CC(C[N+](=O)[O-])C(F)(F)F |
| InChIKey | ALVDYXPUTPYUQA-UHFFFAOYSA-N |
Product Overview
Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate (CAS 328-62-1), with molecular formula C7H10F3NO4 and molecular weight 229.06 g/mol. IUPAC: ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate.
Chemical Property Profile of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
Property Insights of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate. Following Lipinski's Rule of Five, Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate 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 Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The CAS number of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate is 328-62-1.
What is the molecular formula of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The molecular formula of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate is C7H10F3NO4.
What is the molecular weight of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The molecular weight of Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate is 229.06 g/mol.
Where can I buy Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
You can request a quote for Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate 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-(nitromethyl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.