![2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile structure](/static/products/3390/339096-97-8.webp)
2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile
TL;DR: 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile (CAS 339096-97-8) is a chemical compound with molecular formula C13H7ClF3N3S and molecular weight 329.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile
Also Known As: 2-[(4-chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile, 2-{[(4-chlorophenyl)methyl]sulfanyl}-4-(trifluoromethyl)pyrimidine-5-carbonitrile, 8H-027, 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile, 2-(4-Chlorobenzyl)sulfanyl-4-(trifluoromethyl)-5-pyrimidinecarbonitrile
| Molecular Formula | C13H7ClF3N3S |
|---|---|
| Molecular Weight | 329.00 g/mol |
| LogP | 4.31278 |
| Topological Polar Surface Area | 49.57 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 329.00012 |
| Heavy Atoms | 21 |
| Complexity | 680.5413 |
Chemical Identifiers
| CAS Number | 339096-97-8 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC2=NC=C(C(=N2)C(F)(F)F)C#N)Cl |
Product Overview
2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile (CAS 339096-97-8), with molecular formula C13H7ClF3N3S and molecular weight 329.00 g/mol. IUPAC: 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carbonitrile.
Chemical Property Profile of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile
Property Insights of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile
The XLogP value of 4.31278 indicates that 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.57 Ų, 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile has 0 hydrogen bond donor(s) and 4 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 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile?
The CAS number of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile is 339096-97-8.
What is the molecular formula of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile?
The molecular formula of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile is C13H7ClF3N3S.
What is the molecular weight of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile?
The molecular weight of 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile is 329.00 g/mol.
Where can I buy 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile?
You can request a quote for 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[(4-Chlorobenzyl)sulfanyl]-4-(trifluoromethyl)-5-pyrimidinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.