| Canonical Smiles | C1=CC(=C(C=C1Cl)CC(C(=O)O)N)C(F)(F)F |
|---|---|
| IUPAC Name | 2-amino-3-[5-chloro-2-(trifluoromethyl)phenyl]propanoic acid |
| InChIKey | HIWSTWSGMRXBSV-UHFFFAOYSA-N |
| INCHI | 1S/C10H9ClF3NO2/c11-6-1-2-7(10(12,13)14)5(3-6)4-8(15)9(16)17/h1-3,8H,4,15H2,(H,16,17) |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)CC(C(=O)O)N)C(F)(F)F |
| PubChem CID | 46737694 |
| Molecular Weight | 267.63 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Phenylpropanoic acids Trifluoromethylbenzenes Alpha amino acids Amphetamines and derivatives Aralkylamines Chlorobenzenes Aryl chlorides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Organofluorides Carbonyl compounds Alkyl fluorides Organochlorides Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Primary aliphatic amine - Organofluoride - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 267.630 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 267.027 Da |
| Monoisotopic Mass | 267.027 Da |
| Topological Polar Surface Area | 63.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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 |
