C13H9F6N3S
TL;DR: C13H9F6N3S (CAS 835906-94-0) is a chemical compound with molecular formula C13H9F6N3S and molecular weight 353.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]-2,2,2-trifluoroethanimidamide
Also Known As: (1Z)-N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]-2,2,2-trifluoroethanimidamide, (1Z)-N'-[(Z,1Z)-1-(Benzylsulfanyl)-2-cyano-3,3,3-trifluoro-1-propenyl]-2,2,2-trifluoroethanimidamide #, (Z)-N'-((Z)-1-(benzylthio)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl)-2,2,2-trifluoroacetimidamide, N-(1-Amino-2,2,2-trifluoro-ethylidene)-2-cyano-3,3,3-trifluoro-propenimidothioic acid benzyl ester
| Molecular Formula | C13H9F6N3S |
|---|---|
| Molecular Weight | 353.04 g/mol |
| LogP | 4.13678 |
| Topological Polar Surface Area | 62.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 353.04214 |
| Heavy Atoms | 23 |
| Complexity | 640.4042 |
Chemical Identifiers
| CAS Number | 835906-94-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)CS/C(=C(/C#N)\C(F)(F)F)/N=C(/C(F)(F)F)\N |
Product Overview
C13H9F6N3S (CAS 835906-94-0), with molecular formula C13H9F6N3S and molecular weight 353.04 g/mol. IUPAC: N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]-2,2,2-trifluoroethanimidamide.
Chemical Property Profile of C13H9F6N3S
Property Insights of C13H9F6N3S
The XLogP value of 4.13678 indicates that C13H9F6N3S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.17 Ų falls within the moderate polarity range, balancing permeability and solubility for C13H9F6N3S. Following Lipinski's Rule of Five, C13H9F6N3S has 1 hydrogen bond donor(s) and 3 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 C13H9F6N3S?
The CAS number of C13H9F6N3S is 835906-94-0.
What is the molecular formula of C13H9F6N3S?
The molecular formula of C13H9F6N3S is C13H9F6N3S.
What is the molecular weight of C13H9F6N3S?
The molecular weight of C13H9F6N3S is 353.04 g/mol.
Where can I buy C13H9F6N3S?
You can request a quote for C13H9F6N3S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C13H9F6N3S?
Yes, KEHONG BIO provides custom synthesis services for C13H9F6N3S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.