About 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 143596428) has the molecular formula C11H13F3
and a molecular weight of 202.22 g/mol. Its IUPAC name is 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.
Molecular Properties
| Compound Name | 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene |
|---|
| PubChem CID | 143596428 |
|---|
| Molecular Formula | C11H13F3 |
|---|
| Molecular Weight | 202.22 g/mol |
|---|
| Exact Mass | 202.10 |
|---|
| IUPAC Name | 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene |
|---|
| SMILES | CCCC1=CCC=CC(C(F)(F)F)=C1 |
|---|
| InChI | InChI=1S/C11H13F3/c1-2-5-9-6-3-4-7-10(8-9)11(12,13)14/h4,6-8H,2-3,5H2,1H3 |
|---|
| InChIKey | IBUAITIZQGKGBD-UHFFFAOYSA-N |
|---|
| XLogP | 4.16 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 14 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 202.22 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Analyze 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 143596428) is 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is CCCC1=CCC=CC(C(F)(F)F)=C1.
What is the InChIKey of 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is IBUAITIZQGKGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3/c1-2-5-9-6-3-4-7-10(8-9)11(12,13)14/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene?
2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 202.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143596428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).