3-Fluoro-4-piperazin-1-yl-benzonitrile
TL;DR: 3-Fluoro-4-piperazin-1-yl-benzonitrile (CAS 79673-53-3) is a chemical compound with molecular formula C11H12FN3 and molecular weight 205.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-fluoro-4-piperazin-1-ylbenzonitrile
Also Known As: 3-fluoro-4-(piperazin-1-yl)benzonitrile, 3-Fluoro-4-piperazinobenzonitrile, 3-fluoro-4-piperazin-1-ylbenzonitrile, 3-Fluoro-4-piperazin-1-yl-benzonitrile, 3-Fluoro-4-piperazinylbenzenecarbonitrile
| Molecular Formula | C11H12FN3 |
|---|---|
| Molecular Weight | 205.10 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 39.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 205.10153 |
| Heavy Atoms | 15 |
| Complexity | 254.0 |
Chemical Identifiers
| CAS Number | 79673-53-3 |
|---|---|
| SMILES | C1CN(CCN1)C2=C(C=C(C=C2)C#N)F |
| InChIKey | VMOBEAUQUPPPON-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluoro-4-piperazin-1-yl-benzonitrile (CAS 79673-53-3), with molecular formula C11H12FN3 and molecular weight 205.10 g/mol. IUPAC: 3-fluoro-4-piperazin-1-ylbenzonitrile.
Chemical Property Profile of 3-Fluoro-4-piperazin-1-yl-benzonitrile
Property Insights of 3-Fluoro-4-piperazin-1-yl-benzonitrile
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Fluoro-4-piperazin-1-yl-benzonitrile. With a topological polar surface area (TPSA) of 39.1 Ų, 3-Fluoro-4-piperazin-1-yl-benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluoro-4-piperazin-1-yl-benzonitrile 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-Fluoro-4-piperazin-1-yl-benzonitrile?
The CAS number of 3-Fluoro-4-piperazin-1-yl-benzonitrile is 79673-53-3.
What is the molecular formula of 3-Fluoro-4-piperazin-1-yl-benzonitrile?
The molecular formula of 3-Fluoro-4-piperazin-1-yl-benzonitrile is C11H12FN3.
What is the molecular weight of 3-Fluoro-4-piperazin-1-yl-benzonitrile?
The molecular weight of 3-Fluoro-4-piperazin-1-yl-benzonitrile is 205.10 g/mol.
Where can I buy 3-Fluoro-4-piperazin-1-yl-benzonitrile?
You can request a quote for 3-Fluoro-4-piperazin-1-yl-benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluoro-4-piperazin-1-yl-benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluoro-4-piperazin-1-yl-benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.