Hexyl trifluoroacetate
TL;DR: Hexyl trifluoroacetate (CAS 400-61-3) is a chemical compound with molecular formula C8H13F3O2 and molecular weight 198.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 2,2,2-trifluoroacetate
Also Known As: Hexyl trifluoroacetate, hexyl 2,2,2-trifluoroacetate, 1-Hexanol, trifluoroacetate, Trifluoroacetic acid, n-hexyl ester, Trifluoroacetic acid hexyl ester
| Molecular Formula | C8H13F3O2 |
|---|---|
| Molecular Weight | 198.09 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 198.08676 |
| Heavy Atoms | 13 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 400-61-3 |
|---|---|
| SMILES | CCCCCCOC(=O)C(F)(F)F |
| InChIKey | DTTIQEHOYLOWDU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl trifluoroacetate (CAS 400-61-3), with molecular formula C8H13F3O2 and molecular weight 198.09 g/mol. IUPAC: hexyl 2,2,2-trifluoroacetate.
Chemical Property Profile of Hexyl trifluoroacetate
Property Insights of Hexyl trifluoroacetate
The XLogP value of 3.5 indicates that Hexyl trifluoroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Hexyl trifluoroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl trifluoroacetate 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 Hexyl trifluoroacetate?
The CAS number of Hexyl trifluoroacetate is 400-61-3.
What is the molecular formula of Hexyl trifluoroacetate?
The molecular formula of Hexyl trifluoroacetate is C8H13F3O2.
What is the molecular weight of Hexyl trifluoroacetate?
The molecular weight of Hexyl trifluoroacetate is 198.09 g/mol.
Where can I buy Hexyl trifluoroacetate?
You can request a quote for Hexyl trifluoroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl trifluoroacetate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl trifluoroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.