![3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile structure](/static/products/1224/122454-46-0.webp)
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
TL;DR: 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile (CAS 122454-46-0) is a chemical compound with molecular formula C10H6F3NO2 and molecular weight 229.03506 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
Also Known As: 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile, 2-methyl-aziridine, 4-(Trifluoromethoxy)Benzoyl Acetonitrile, Maybridge1_004897, (4-trifluoromethoxybenzoyl)acetonitrile
Technical Specifications
| Molecular Formula | C10H6F3NO2 |
| Molecular Weight | 229.03506 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 229.03506 Da |
| Heavy Atoms | 16 |
| Complexity | 297.0 |
| SMILES | C1=CC(=CC=C1C(=O)CC#N)OC(F)(F)F |
| InChIKey | IYZQGBBCANKWMX-UHFFFAOYSA-N |
Chemical Property Profile of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
Property Insights of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile. With a topological polar surface area (TPSA) of 50.1 Ų, 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The CAS number of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile is 122454-46-0.
What is the molecular formula of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The molecular formula of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile is C10H6F3NO2.
What is the molecular weight of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The molecular weight of 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile is 229.03506 g/mol.
Where can I buy 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
You can request a quote for 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
Yes, CoreyChem provides custom synthesis services for 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.