3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline
TL;DR: 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline (CAS 41512-62-3) is a chemical compound with molecular formula C9H9F3N2O2 and molecular weight 234.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline
Also Known As: H-Gln-OtBu.HCl, 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline, N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline, 5-Dimethylamino-2-nitrobenzotrifluoride, N,N-Dimethyl-4-nitro-3-trifluoromethylaniline
| Molecular Formula | C9H9F3N2O2 |
|---|---|
| Molecular Weight | 234.06 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 234.06161 |
| Heavy Atoms | 16 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 41512-62-3 |
|---|---|
| SMILES | CN(C)C1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F |
| InChIKey | HOAMACFOIBEPEK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline (CAS 41512-62-3), with molecular formula C9H9F3N2O2 and molecular weight 234.06 g/mol. IUPAC: N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline.
Chemical Property Profile of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline
Property Insights of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline
The XLogP value of 3.3 indicates that 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline 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 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline?
The CAS number of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline is 41512-62-3.
What is the molecular formula of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline?
The molecular formula of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline is C9H9F3N2O2.
What is the molecular weight of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline?
The molecular weight of 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline is 234.06 g/mol.
Where can I buy 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline?
You can request a quote for 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.