1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one
TL;DR: 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one (CAS 21045-63-6) is a chemical compound with molecular formula C8H12Cl3NO and molecular weight 243.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
Also Known As: 1,1,1-trichloro-4-diethylaminobut-3-en-2-one, 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one, 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one, RefChem:212951
| Molecular Formula | C8H12Cl3NO |
|---|---|
| Molecular Weight | 243.00 g/mol |
| LogP | 2.7812 |
| Topological Polar Surface Area | 20.31 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 242.99844 |
| Heavy Atoms | 13 |
| Complexity | 194.05605 |
Chemical Identifiers
| CAS Number | 21045-63-6 |
|---|---|
| SMILES | CCN(CC)C=CC(=O)C(Cl)(Cl)Cl |
Product Overview
1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one (CAS 21045-63-6), with molecular formula C8H12Cl3NO and molecular weight 243.00 g/mol. IUPAC: 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one.
Chemical Property Profile of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one
Property Insights of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one
The XLogP value of 2.7812 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one. With a topological polar surface area (TPSA) of 20.31 Ų, 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one has 0 hydrogen bond donor(s) and 2 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 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one?
The CAS number of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one is 21045-63-6.
What is the molecular formula of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one?
The molecular formula of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one is C8H12Cl3NO.
What is the molecular weight of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one?
The molecular weight of 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one is 243.00 g/mol.
Where can I buy 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one?
You can request a quote for 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.