4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
TL;DR: 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CAS 122454-30-2) is a chemical compound with molecular formula C12H6BrF3N2 and molecular weight 313.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
Also Known As: 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile, 1H-Pyrrole-3-carbonitrile, 4-bromo-2-phenyl-5-(trifluoromethyl)-
| Molecular Formula | C12H6BrF3N2 |
|---|---|
| Molecular Weight | 313.97 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 39.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 313.96664 |
| Heavy Atoms | 18 |
| Complexity | 343.0 |
Chemical Identifiers
| CAS Number | 122454-30-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=C(C(=C(N2)C(F)(F)F)Br)C#N |
| InChIKey | FCTCSFLKSQVBKL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CAS 122454-30-2), with molecular formula C12H6BrF3N2 and molecular weight 313.97 g/mol. IUPAC: 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
Chemical Property Profile of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
Property Insights of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
The XLogP value of 3.7 indicates that 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.6 Ų, 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has 1 hydrogen bond donor(s) and 4 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 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The CAS number of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is 122454-30-2.
What is the molecular formula of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The molecular formula of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is C12H6BrF3N2.
What is the molecular weight of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The molecular weight of 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is 313.97 g/mol.
Where can I buy 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
You can request a quote for 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-bromo-2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.