![Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate structure](/static/products/860/860788-98-3.png)
Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate
TL;DR: Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate (CAS 860788-98-3) is a chemical compound with molecular formula C13H12F3NO6 and molecular weight 335.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
Also Known As: dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate, 1,3-dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate, dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate, Dimethyl methyl[2-nitro-4-(trifluoromethyl)phenyl]propanedioate, 1,3-dimethyl2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
| Molecular Formula | C13H12F3NO6 |
|---|---|
| Molecular Weight | 335.06 g/mol |
| LogP | 2.2173 |
| Topological Polar Surface Area | 95.74 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 335.06168 |
| Heavy Atoms | 23 |
| Complexity | 639.6002 |
Chemical Identifiers
| CAS Number | 860788-98-3 |
|---|---|
| SMILES | CC(C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-])(C(=O)OC)C(=O)OC |
Product Overview
Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate (CAS 860788-98-3), with molecular formula C13H12F3NO6 and molecular weight 335.06 g/mol. IUPAC: dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate.
Chemical Property Profile of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate
Property Insights of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate
The XLogP value of 2.2173 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate. The TPSA of 95.74 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate. Following Lipinski's Rule of Five, Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate 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 Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate?
The CAS number of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate is 860788-98-3.
What is the molecular formula of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate?
The molecular formula of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate is C13H12F3NO6.
What is the molecular weight of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate?
The molecular weight of Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate is 335.06 g/mol.
Where can I buy Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate?
You can request a quote for Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.