| Canonical Smiles | CC1=C(C=C(C=C1)OC(F)(F)F)N |
|---|---|
| IUPAC Name | 2-methyl-5-(trifluoromethoxy)aniline |
| InChIKey | WSUXTASOGISSKI-UHFFFAOYSA-N |
| INCHI | 1S/C8H8F3NO/c1-5-2-3-6(4-7(5)12)13-8(9,10)11/h2-4H,12H2,1H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)OC(F)(F)F)N |
| PubChem CID | 26596657 |
| Molecular Weight | 191.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | Phenoxy compounds Aniline and substituted anilines Aminotoluenes Trihalomethanes Primary amines Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Aniline or substituted anilines - Aminotoluene - Toluene - Monocyclic benzene moiety - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 191.150 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 191.056 Da |
| Monoisotopic Mass | 191.056 Da |
| Topological Polar Surface Area | 35.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 171.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
