Methyl m-trifluoromethylcarbanilate
TL;DR: Methyl m-trifluoromethylcarbanilate (CAS 185845-89-0) is a chemical compound with molecular formula C9H8F3NO2 and molecular weight 219.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-[3-(trifluoromethyl)phenyl]carbamate
Also Known As: Methyl m-trifluoromethylcarbanilate, methyl N-[3-(trifluoromethyl)phenyl]carbamate, Regorafenib Impurity 55, Regorafenib Impurity 119, Methyl 3-(trifluoromethyl)carbanilate
| Molecular Formula | C9H8F3NO2 |
|---|---|
| Molecular Weight | 219.05 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 219.05072 |
| Heavy Atoms | 15 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 185845-89-0 |
|---|---|
| SMILES | COC(=O)NC1=CC=CC(=C1)C(F)(F)F |
| InChIKey | NRXWBPKDKRPCTE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl m-trifluoromethylcarbanilate (CAS 185845-89-0), with molecular formula C9H8F3NO2 and molecular weight 219.05 g/mol. IUPAC: methyl N-[3-(trifluoromethyl)phenyl]carbamate.
Chemical Property Profile of Methyl m-trifluoromethylcarbanilate
Property Insights of Methyl m-trifluoromethylcarbanilate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl m-trifluoromethylcarbanilate. With a topological polar surface area (TPSA) of 38.3 Ų, Methyl m-trifluoromethylcarbanilate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl m-trifluoromethylcarbanilate has 1 hydrogen bond donor(s) and 5 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 m-trifluoromethylcarbanilate?
The CAS number of Methyl m-trifluoromethylcarbanilate is 185845-89-0.
What is the molecular formula of Methyl m-trifluoromethylcarbanilate?
The molecular formula of Methyl m-trifluoromethylcarbanilate is C9H8F3NO2.
What is the molecular weight of Methyl m-trifluoromethylcarbanilate?
The molecular weight of Methyl m-trifluoromethylcarbanilate is 219.05 g/mol.
Where can I buy Methyl m-trifluoromethylcarbanilate?
You can request a quote for Methyl m-trifluoromethylcarbanilate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl m-trifluoromethylcarbanilate?
Yes, KEHONG BIO provides custom synthesis services for Methyl m-trifluoromethylcarbanilate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.