Acetic acid, trifluoro-, 1-methylethenyl ester
TL;DR: Acetic acid, trifluoro-, 1-methylethenyl ester (CAS 400-39-5) is a chemical compound with molecular formula C5H5F3O2 and molecular weight 154.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-1-en-2-yl 2,2,2-trifluoroacetate
Also Known As: i-propenyl trifluoroacetate, 1-Methylvinyl trifluoroacetate, Isopropenyl trifluoroacetate #, Prop-1-en-2-yl trifluoroacetate, Acetic acid, trifluoro-, 1-methylethenyl ester
| Molecular Formula | C5H5F3O2 |
|---|---|
| Molecular Weight | 154.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 154.02417 |
| Heavy Atoms | 10 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 400-39-5 |
|---|---|
| SMILES | CC(=C)OC(=O)C(F)(F)F |
| InChIKey | DGGGGOPPYLQQRC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Acetic acid, trifluoro-, 1-methylethenyl ester (CAS 400-39-5), with molecular formula C5H5F3O2 and molecular weight 154.02 g/mol. IUPAC: prop-1-en-2-yl 2,2,2-trifluoroacetate.
Chemical Property Profile of Acetic acid, trifluoro-, 1-methylethenyl ester
Property Insights of Acetic acid, trifluoro-, 1-methylethenyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, trifluoro-, 1-methylethenyl ester. With a topological polar surface area (TPSA) of 26.3 Ų, Acetic acid, trifluoro-, 1-methylethenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, trifluoro-, 1-methylethenyl ester 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 Acetic acid, trifluoro-, 1-methylethenyl ester?
The CAS number of Acetic acid, trifluoro-, 1-methylethenyl ester is 400-39-5.
What is the molecular formula of Acetic acid, trifluoro-, 1-methylethenyl ester?
The molecular formula of Acetic acid, trifluoro-, 1-methylethenyl ester is C5H5F3O2.
What is the molecular weight of Acetic acid, trifluoro-, 1-methylethenyl ester?
The molecular weight of Acetic acid, trifluoro-, 1-methylethenyl ester is 154.02 g/mol.
Where can I buy Acetic acid, trifluoro-, 1-methylethenyl ester?
You can request a quote for Acetic acid, trifluoro-, 1-methylethenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, trifluoro-, 1-methylethenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, trifluoro-, 1-methylethenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.