![Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate structure](/static/products/5613/5613-90-1.webp)
Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate
TL;DR: Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate (CAS 5613-90-1) is a chemical compound with molecular formula C13H14F3N3O6 and molecular weight 365.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-methylbutanoate
Also Known As: BAS 00247987, METHYL 2-[[2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]AMINO]-3-METHYL-BUTANOATE, Methyl N-[2,6-dinitro-4-(trifluoromethyl)phenyl]valinate, methyl 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-methylbutanoate
| Molecular Formula | C13H14F3N3O6 |
|---|---|
| Molecular Weight | 365.08 g/mol |
| LogP | 3.1313 |
| Topological Polar Surface Area | 124.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 365.08347 |
| Heavy Atoms | 25 |
| Complexity | 669.7352 |
Chemical Identifiers
| CAS Number | 5613-90-1 |
|---|---|
| SMILES | CC(C)C(C(=O)OC)NC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] |
Product Overview
Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate (CAS 5613-90-1), with molecular formula C13H14F3N3O6 and molecular weight 365.08 g/mol. IUPAC: methyl 2-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
Chemical Property Profile of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate
Property Insights of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate
The XLogP value of 3.1313 indicates that Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.61 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate. Following Lipinski's Rule of Five, Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate has 1 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 Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate?
The CAS number of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate is 5613-90-1.
What is the molecular formula of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate?
The molecular formula of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate is C13H14F3N3O6.
What is the molecular weight of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate?
The molecular weight of Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate is 365.08 g/mol.
Where can I buy Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate?
You can request a quote for Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]-3-methyl-butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.