4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
TL;DR: 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate (CAS 139057-86-6) is a chemical compound with molecular formula C8H3F4NO and molecular weight 205.01508 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
Also Known As: 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, RACPREGABALIN, 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene, Intermediates-ZCF02068, 4-Fluoro-3-(trifluoromethyl)phenylisocyanate
Technical Specifications
| Molecular Formula | C8H3F4NO |
| Molecular Weight | 205.01508 g/mol |
| XLogP | 3.7 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 205.01508 Da |
| Heavy Atoms | 14 |
| Complexity | 246.0 |
| SMILES | C1=CC(=C(C=C1N=C=O)C(F)(F)F)F |
| InChIKey | OPPYFFRLKJUEOS-UHFFFAOYSA-N |
Chemical Property Profile of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
Property Insights of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
The XLogP value of 3.7 indicates that 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate 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 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate?
The CAS number of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is 139057-86-6.
What is the molecular formula of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate?
The molecular formula of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is C8H3F4NO.
What is the molecular weight of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate?
The molecular weight of 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate is 205.01508 g/mol.
Where can I buy 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate?
You can request a quote for 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.