3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid

• ChemBase ID: 809923
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(=O)(C(Cc1ccc(cc1)OC(F)(F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H12F3NO3/c12-11(13,14)18-9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-4,8H,5-6,15H2,(H,16,17)
• InChIKey: ZEIWSIOJQZLWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid
• IUPAC Traditional name: 3-amino-2-{[4-(trifluoromethoxy)phenyl]methyl}propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910443-94-6

CALCULATED PROPERTIES

• Acid pKa: 3.4006522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37658703
• LogD (pH = 7.4): 0.37869594
• Log P: 0.37907436
• Molar Refractivity: 53.0436 cm^3
• Polarizability: 21.716234 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%