1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene
TL;DR: 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene (CAS 1050442-26-6) is a chemical compound with molecular formula C10H8F3N and molecular weight 199.06088 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(1-isocyanoethyl)-2-(trifluoromethyl)benzene
Also Known As: 1-(1-isocyanoethyl)-2-(trifluoromethyl)benzene
Technical Specifications
| Molecular Formula | C10H8F3N |
| Molecular Weight | 199.06088 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 199.06088 Da |
| Heavy Atoms | 14 |
| Complexity | 237.0 |
| SMILES | CC(C1=CC=CC=C1C(F)(F)F)[N+]#[C-] |
| InChIKey | MLFKJTUQEPDHES-UHFFFAOYSA-N |
Chemical Property Profile of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene
Property Insights of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene. With a topological polar surface area (TPSA) of 4.4 Ų, 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene?
The CAS number of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene is 1050442-26-6.
What is the molecular formula of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene?
The molecular formula of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene is C10H8F3N.
What is the molecular weight of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene?
The molecular weight of 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene is 199.06088 g/mol.
Where can I buy 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene?
You can request a quote for 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene?
Yes, CoreyChem provides custom synthesis services for 1-(1-Isocyanoethyl)-2-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.