1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene
TL;DR: 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene (CAS 115665-96-8) is a chemical compound with molecular formula C9H6F3NO2 and molecular weight 217.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
Also Known As: (E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene, 3-Trifluoromethyl-beta-nitrostyrene, 1-(2-nitrovinyl)-3-(trifluoromethyl)benzene, 3-TrifluoroMethyl-, A-nitrostyrene
| Molecular Formula | C9H6F3NO2 |
|---|---|
| Molecular Weight | 217.04 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 217.03506 |
| Heavy Atoms | 15 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 115665-96-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C=C[N+](=O)[O-] |
| InChIKey | GOKALPUCIXWJLV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene (CAS 115665-96-8), with molecular formula C9H6F3NO2 and molecular weight 217.04 g/mol. IUPAC: 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene.
Chemical Property Profile of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene
Property Insights of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene
The XLogP value of 3.1 indicates that 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene has 0 hydrogen bond donor(s) and 5 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 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene?
The CAS number of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene is 115665-96-8.
What is the molecular formula of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene?
The molecular formula of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene is C9H6F3NO2.
What is the molecular weight of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene?
The molecular weight of 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene is 217.04 g/mol.
Where can I buy 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene?
You can request a quote for 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.