| Canonical Smiles | CC(C1=CC=C(C=C1)OC(F)(F)F)C(=O)O |
|---|---|
| IUPAC Name | 2-[4-(trifluoromethoxy)phenyl]propanoic acid |
| InChIKey | BEBMIASBVSVAQI-UHFFFAOYSA-N |
| INCHI | 1S/C10H9F3O3/c1-6(9(14)15)7-2-4-8(5-3-7)16-10(11,12)13/h2-6H,1H3,(H,14,15) |
| Isomeric SMILES | CC(C1=CC=C(C=C1)OC(F)(F)F)C(=O)O |
| Alternate CAS | 902837-63-2 |
| PubChem CID | 19908476 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Phenoxy compounds Phenol ethers Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-phenylpropanoic-acid - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 234.170 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 234.05 Da |
| Monoisotopic Mass | 234.05 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 244.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
