1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
TL;DR: 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione (CAS 399-80-4) is a chemical compound with molecular formula C12H7F3O2S and molecular weight 272.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(1-benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
Also Known As: NCIOpen2_004370, KST-1B4848, 1-(1-benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione, 1-benzo[1,3]dioxol-5-yl-pentan-1-ol, 1,3-Butanedione,1-benzo[b]thien-2-yl-4,4,4-trifluoro-
| Molecular Formula | C12H7F3O2S |
|---|---|
| Molecular Weight | 272.01 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 62.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 272.01187 |
| Heavy Atoms | 18 |
| Complexity | 354.0 |
Chemical Identifiers
| CAS Number | 399-80-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(S2)C(=O)CC(=O)C(F)(F)F |
| InChIKey | UGWUCJYFRPNSHU-UHFFFAOYSA-N |
Product Overview
1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione (CAS 399-80-4), with molecular formula C12H7F3O2S and molecular weight 272.01 g/mol. IUPAC: 1-(1-benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione.
Chemical Property Profile of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
Property Insights of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
The XLogP value of 3.9 indicates that 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione. Following Lipinski's Rule of Five, 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione 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
Frequently Asked Questions
What is the CAS number of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The CAS number of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is 399-80-4.
What is the molecular formula of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The molecular formula of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is C12H7F3O2S.
What is the molecular weight of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The molecular weight of 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is 272.01 g/mol.
Where can I buy 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
You can request a quote for 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.