2-amino-3,3,3-trifluoro-2-(2-fluorophenyl)propanoic acid

• ChemBase ID: 246830
• Molecular Formular: C9H7F4NO2
• Molecular Mass: 237.1509928
• Monoisotopic Mass: 237.04129135
• SMILES: C(C(F)(F)F)(c1c(F)cccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C(C(F)(F)F)(c1ccccc1F)N
• InChI: InChI=1S/C9H7F4NO2/c10-6-4-2-1-3-5(6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)
• InChIKey: RHJJESUFHXMQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-(2-fluorophenyl)propanoic acid
• Synonyms: 2-amino-3,3,3-trifluoro-2-(2-fluorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD19653989
• PubChem SID: 164302740
• PubChem CID: 64137117

CALCULATED PROPERTIES

• Acid pKa: 1.1411958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4034215
• LogD (pH = 7.4): -1.4962242
• Log P: 1.017608
• Molar Refractivity: 45.9925 cm^3
• Polarizability: 17.26715 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%