3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
TL;DR: 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile (CAS 852840-37-0) is a chemical compound with molecular formula C11H7F3N2OS and molecular weight 272.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
Also Known As: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile, J2.703.002E, 3-Hydroxy-3-(benzothiazole-2-yl)-4,4,4-trifluorobutanenitrile, 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-butanenitrile
| Molecular Formula | C11H7F3N2OS |
|---|---|
| Molecular Weight | 272.02 g/mol |
| LogP | 2.95988 |
| Topological Polar Surface Area | 56.91 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 272.02313 |
| Heavy Atoms | 18 |
| Complexity | 583.5112 |
Chemical Identifiers
| CAS Number | 852840-37-0 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(S2)C(CC#N)(C(F)(F)F)O |
Product Overview
3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile (CAS 852840-37-0), with molecular formula C11H7F3N2OS and molecular weight 272.02 g/mol. IUPAC: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile.
Chemical Property Profile of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
Property Insights of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
The XLogP value of 2.95988 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile. With a topological polar surface area (TPSA) of 56.91 Ų, 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile has 1 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 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile?
The CAS number of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile is 852840-37-0.
What is the molecular formula of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile?
The molecular formula of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile is C11H7F3N2OS.
What is the molecular weight of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile?
The molecular weight of 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile is 272.02 g/mol.
Where can I buy 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile?
You can request a quote for 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.