2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 297008
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: c1ccc(c(c1)CC(C(=O)O)N)OC(F)(F)F
• Canonical SMILES: OC(=O)C(Cc1ccccc1OC(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)17-8-4-2-1-3-6(8)5-7(14)9(15)16/h1-4,7H,5,14H2,(H,15,16)
• InChIKey: ILPKLBNKYRAICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 2-(Trifluoromethoxy)-DL-phenylalanine, JRD; 2-(三氟甲氧基)-DL-苯胺, JRD

Database IDs

• MDL Number: MFCD07371965
• PubChem SID: 180682539
• PubChem CID: 24706487

CALCULATED PROPERTIES

• Acid pKa: 1.7154549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24619421
• LogD (pH = 7.4): 0.24180454
• Log P: 0.2461114
• Molar Refractivity: 48.1866 cm^3
• Polarizability: 19.924814 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%