2-amino-4-[2-(trifluoromethoxy)phenyl]butanoic acid

• ChemBase ID: 809534
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(=O)(C(CCc1c(cccc1)OC(F)(F)F)N)O
• Canonical SMILES: OC(=O)C(CCc1ccccc1OC(F)(F)F)N
• InChI: InChI=1S/C11H12F3NO3/c12-11(13,14)18-9-4-2-1-3-7(9)5-6-8(15)10(16)17/h1-4,8H,5-6,15H2,(H,16,17)
• InChIKey: AKBSJHPDJHJGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(trifluoromethoxy)phenyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[2-(trifluoromethoxy)phenyl]butanoic acid
• Synonyms: 2-AMINO-4-(2-TRIFLUOROMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.8522133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69075036
• LogD (pH = 7.4): 0.6877429
• Log P: 0.6907204
• Molar Refractivity: 52.7876 cm^3
• Polarizability: 21.716457 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%