2,2-Diphenylbutyronitrile
TL;DR: 2,2-Diphenylbutyronitrile (CAS 5558-68-9) is a chemical compound with molecular formula C16H15N and molecular weight 221.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,2-diphenylbutanenitrile
Also Known As: 2,2-Diphenylbutyronitrile, 2,2-diphenylbutanenitrile, 2,2-Diphenyl-Mutyronitrile, Benzeneacetonitrile, a-ethyl-a-phenyl-, alpha-Ethyl-alpha-phenylbenzeneacetonitrile
| Molecular Formula | C16H15N |
|---|---|
| Molecular Weight | 221.12 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 221.12045 |
| Heavy Atoms | 17 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 5558-68-9 |
|---|---|
| SMILES | CCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2 |
| InChIKey | NQCFFHSZJWFYEU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,2-Diphenylbutyronitrile (CAS 5558-68-9), with molecular formula C16H15N and molecular weight 221.12 g/mol. IUPAC: 2,2-diphenylbutanenitrile.
Chemical Property Profile of 2,2-Diphenylbutyronitrile
Property Insights of 2,2-Diphenylbutyronitrile
The XLogP value of 4.0 indicates that 2,2-Diphenylbutyronitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 2,2-Diphenylbutyronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Diphenylbutyronitrile has 0 hydrogen bond donor(s) and 1 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 2,2-Diphenylbutyronitrile?
The CAS number of 2,2-Diphenylbutyronitrile is 5558-68-9.
What is the molecular formula of 2,2-Diphenylbutyronitrile?
The molecular formula of 2,2-Diphenylbutyronitrile is C16H15N.
What is the molecular weight of 2,2-Diphenylbutyronitrile?
The molecular weight of 2,2-Diphenylbutyronitrile is 221.12 g/mol.
Where can I buy 2,2-Diphenylbutyronitrile?
You can request a quote for 2,2-Diphenylbutyronitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2-Diphenylbutyronitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Diphenylbutyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.