(3R)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 812787
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(=O)(C[C@H](c1ccc(cc1)C(F)(F)F)N)O
• Canonical SMILES: N[C@@H](c1ccc(cc1)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
• InChIKey: ABDRZHVLIRZFQO-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 774178-39-1

CALCULATED PROPERTIES

• Acid pKa: 3.4348104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51399755
• LogD (pH = 7.4): -0.5125386
• Log P: -0.5116291
• Molar Refractivity: 50.9593 cm^3
• Polarizability: 19.132318 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%