3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 816193
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(=O)(CC(c1ccc(cc1)OC(F)(F)F)N)O
• Canonical SMILES: NC(c1ccc(cc1)OC(F)(F)F)CC(=O)O
• InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
• InChIKey: CMNPXOOSNAGXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-AMINO-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 213192-56-4

CALCULATED PROPERTIES

• Acid pKa: 3.2908466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.040113628
• LogD (pH = 7.4): 0.040737774
• Log P: 0.04165031
• Molar Refractivity: 48.0559 cm^3
• Polarizability: 19.922615 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%