Bionet1_000080
TL;DR: Bionet1_000080 (CAS 691868-96-9) is a chemical compound with molecular formula C21H19F3N2S and molecular weight 388.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-methylphenyl)-3-(3,4,4-trifluorobut-3-enylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: Bionet1_000080, MixCom2_000299, 1-(4-methylphenyl)-3-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile, 1-(4-methylphenyl)-3-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 1-(4-methylphenyl)-3-(3,4,4-trifluorobut-3-enylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C21H19F3N2S |
|---|---|
| Molecular Weight | 388.12 g/mol |
| LogP | 6.3673 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 388.1221 |
| Heavy Atoms | 27 |
| Complexity | 910.50446 |
Chemical Identifiers
| CAS Number | 691868-96-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=NC(=C(C3=C2CCCC3)C#N)SCCC(=C(F)F)F |
Product Overview
Bionet1_000080 (CAS 691868-96-9), with molecular formula C21H19F3N2S and molecular weight 388.12 g/mol. IUPAC: 1-(4-methylphenyl)-3-(3,4,4-trifluorobut-3-enylsulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of Bionet1_000080
Property Insights of Bionet1_000080
The XLogP value of 6.3673 indicates that Bionet1_000080 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, Bionet1_000080 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Bionet1_000080 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bionet1_000080?
The CAS number of Bionet1_000080 is 691868-96-9.
What is the molecular formula of Bionet1_000080?
The molecular formula of Bionet1_000080 is C21H19F3N2S.
What is the molecular weight of Bionet1_000080?
The molecular weight of Bionet1_000080 is 388.12 g/mol.
Where can I buy Bionet1_000080?
You can request a quote for Bionet1_000080 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bionet1_000080?
Yes, KEHONG BIO provides custom synthesis services for Bionet1_000080 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.