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

• ChemBase ID: 123208
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(Oc1c(C(CC(=O)O)N)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(c1ccccc1OC(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)17-8-4-2-1-3-6(8)7(14)5-9(15)16/h1-4,7H,5,14H2,(H,15,16)
• InChIKey: OMUCIBHXELVTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-amino-3-(2-(trifluoromethoxy)phenyl)propanoic acid; 3-AMINO-3-(2-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 773122-83-1
• PubChem SID: 162217561
• PubChem CID: 24704388

CALCULATED PROPERTIES

• Acid pKa: 3.2934265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.040173005
• LogD (pH = 7.4): 0.037019122
• Log P: 0.041549604
• Molar Refractivity: 48.0559 cm^3
• Polarizability: 19.922842 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%