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

• ChemBase ID: 247747
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(c1ccc(C(CC(=O)O)N)cc1)(F)(F)F
• Canonical SMILES: NC(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)
• InChIKey: ABDRZHVLIRZFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid; 3-Amino-3-(4-trifluoromethyl-phenyl)-propionic acid

Database IDs

• CAS Number: 180263-44-9
• MDL Number: MFCD02571869
• PubChem SID: 164303657
• PubChem CID: 2766029

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

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.772

Product Information

• Purity: 95%; 97%