Tridecyl trifluoroacetate
PubChem CID: 536357
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| Compound Synonyms | Tridecyl trifluoroacetate, Trifluoroacetic acid,n-tridecyl ester, tridecyl 2,2,2-trifluoroacetate, Tridecyl trifluoroacetate #, 1-Tridecanol, trifluoroacetate, Trifluoroacetic acid, n-tridecyl ester, 53800-02-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCOC=O)CF)F)F |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Alpha-halocarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridecyl 2,2,2-trifluoroacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H27F3O2 |
| Inchi Key | DKWJQENYIDPCEX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | n-tridecyl ester trifluoroacetic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CF, COC(C)=O |
| Compound Name | Tridecyl trifluoroacetate |
| Exact Mass | 296.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.196 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.37 |
| Gi Absorption | False |
| 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/C15H27F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14(19)15(16,17)18/h2-13H2,1H3 |
| Smiles | CCCCCCCCCCCCCOC(=O)C(F)(F)F |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748