1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene
PubChem CID: 585537
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| Compound Synonyms | 1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | FCCOccC)cccc6C)))C)))))))F)F |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trimethyl-2-(2,2,2-trifluoroethoxy)benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H13F3O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DMBAUNKDOCWBDA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,3,5-trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene |
| Esol Class | Soluble |
| Functional Groups | CF, cOC |
| Compound Name | 1,3,5-Trimethyl-2-(2,2,2-trifluoro-ethoxy)-benzene |
| Exact Mass | 218.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.092 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H13F3O/c1-7-4-8(2)10(9(3)5-7)15-6-11(12,13)14/h4-5H,6H2,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1)C)OCC(F)(F)F)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263