2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile
TL;DR: 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile (CAS 491601-93-5) is a chemical compound with molecular formula C20H12F3N3O2S and molecular weight 415.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-nitrophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Also Known As: BAS 00537337, 2-({4-nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile, 2-[(4-nitrophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile, 2-(4-Nitro-benzylsulfanyl)-6-phenyl-4-trifluoromethyl-nicotinonitrile, 2-[(4-nitrophenyl)methylthio]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitr ile
| Molecular Formula | C20H12F3N3O2S |
|---|---|
| Molecular Weight | 415.06 g/mol |
| LogP | 5.83958 |
| Topological Polar Surface Area | 79.82 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 415.06024 |
| Heavy Atoms | 29 |
| Complexity | 1079.111 |
Chemical Identifiers
| CAS Number | 491601-93-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)[N+](=O)[O-] |
Product Overview
2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile (CAS 491601-93-5), with molecular formula C20H12F3N3O2S and molecular weight 415.06 g/mol. IUPAC: 2-[(4-nitrophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
Chemical Property Profile of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile
Property Insights of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile
The XLogP value of 5.83958 indicates that 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.82 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile. Following Lipinski's Rule of Five, 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile?
The CAS number of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile is 491601-93-5.
What is the molecular formula of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile?
The molecular formula of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile is C20H12F3N3O2S.
What is the molecular weight of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile?
The molecular weight of 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile is 415.06 g/mol.
Where can I buy 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile?
You can request a quote for 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-({4-Nitrobenzyl}sulfanyl)-6-phenyl-4-(trifluoromethyl)nicotinonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.