3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 813620
• Molecular Formular: C11H9F6NO2
• Molecular Mass: 301.1850792
• Monoisotopic Mass: 301.05374785
• SMILES: C(=O)(CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N)O
• Canonical SMILES: NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(8(18)4-9(19)20)2-7(3-6)11(15,16)17/h1-3,8H,4,18H2,(H,19,20)
• InChIKey: OUANSSWMRQKJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-AMINO-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 682802-95-5

CALCULATED PROPERTIES

• Acid pKa: 2.7115703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36629242
• LogD (pH = 7.4): 0.36447927
• Log P: 0.36662716
• Molar Refractivity: 56.933 cm^3
• Polarizability: 20.748617 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%