3-Quinuclidinyl 4-fluoromethylbenzilate
TL;DR: 3-Quinuclidinyl 4-fluoromethylbenzilate (CAS 168104-70-9) is a chemical compound with molecular formula C22H24FNO3 and molecular weight 369.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-azabicyclo[2.2.2]octan-3-yl 2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
Also Known As: Fmeqnb, 3-Quinuclidinyl 4-fluoromethylbenzilate, 1-azabicyclo[2.2.2]octan-3-yl 2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate, 1-Azabicyclo[2.2.2]Octan-8-Yl 2-[4-(Fluoromethyl)Phenyl]-2-Hydroxy-2-Phenylacetate, 1-Azabicyclo[2.2.2]oct-3-yl [4-(fluoromethyl)phenyl](hydroxy)phenylacetate #
| Molecular Formula | C22H24FNO3 |
|---|---|
| Molecular Weight | 369.17 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 49.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 369.174 |
| Heavy Atoms | 27 |
| Complexity | 508.0 |
Chemical Identifiers
| CAS Number | 168104-70-9 |
|---|---|
| SMILES | C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)CF)O |
| InChIKey | WYNSCFORRAXQPA-UHFFFAOYSA-N |
Product Overview
3-Quinuclidinyl 4-fluoromethylbenzilate (CAS 168104-70-9), with molecular formula C22H24FNO3 and molecular weight 369.17 g/mol. IUPAC: 1-azabicyclo[2.2.2]octan-3-yl 2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate.
Chemical Property Profile of 3-Quinuclidinyl 4-fluoromethylbenzilate
Property Insights of 3-Quinuclidinyl 4-fluoromethylbenzilate
The XLogP value of 3.4 indicates that 3-Quinuclidinyl 4-fluoromethylbenzilate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.8 Ų, 3-Quinuclidinyl 4-fluoromethylbenzilate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Quinuclidinyl 4-fluoromethylbenzilate has 1 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 3-Quinuclidinyl 4-fluoromethylbenzilate?
The CAS number of 3-Quinuclidinyl 4-fluoromethylbenzilate is 168104-70-9.
What is the molecular formula of 3-Quinuclidinyl 4-fluoromethylbenzilate?
The molecular formula of 3-Quinuclidinyl 4-fluoromethylbenzilate is C22H24FNO3.
What is the molecular weight of 3-Quinuclidinyl 4-fluoromethylbenzilate?
The molecular weight of 3-Quinuclidinyl 4-fluoromethylbenzilate is 369.17 g/mol.
Where can I buy 3-Quinuclidinyl 4-fluoromethylbenzilate?
You can request a quote for 3-Quinuclidinyl 4-fluoromethylbenzilate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Quinuclidinyl 4-fluoromethylbenzilate?
Yes, KEHONG BIO provides custom synthesis services for 3-Quinuclidinyl 4-fluoromethylbenzilate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.