(8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
TL;DR: (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 302942-06-9) is a chemical compound with molecular formula C21H18F3N5 and molecular weight 397.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8S,8aR)-6-amino-2-ethyl-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
Also Known As: (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile, (8S,8aR)-6-amino-2-ethyl-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
| Molecular Formula | C21H18F3N5 |
|---|---|
| Molecular Weight | 397.15 g/mol |
| LogP | 3.45064 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 397.15143 |
| Heavy Atoms | 29 |
| Complexity | 985.218 |
Chemical Identifiers
| CAS Number | 302942-06-9 |
|---|---|
| SMILES | CCN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)C(F)(F)F |
Product Overview
(8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile (CAS 302942-06-9), with molecular formula C21H18F3N5 and molecular weight 397.15 g/mol. IUPAC: (8S,8aR)-6-amino-2-ethyl-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
Chemical Property Profile of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
Property Insights of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
The XLogP value of 3.45064 indicates that (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile. Following Lipinski's Rule of Five, (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile 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 (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The CAS number of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 302942-06-9.
What is the molecular formula of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular formula of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is C21H18F3N5.
What is the molecular weight of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
The molecular weight of (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile is 397.15 g/mol.
Where can I buy (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
You can request a quote for (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (8S,8aR)-6-amino-2-ethyl-8-(4-(trifluoromethyl)phenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.