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

• ChemBase ID: 245615
• Molecular Formular: C9H7F4NO2
• Molecular Mass: 237.1509928
• Monoisotopic Mass: 237.04129135
• SMILES: C(C(F)(F)F)(c1cc(F)ccc1)(C(=O)O)N
• Canonical SMILES: Fc1cccc(c1)C(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C9H7F4NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)
• InChIKey: NUXDDYNJOVNZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19653969
• PubChem SID: 164301525
• PubChem CID: 64137115

CALCULATED PROPERTIES

• Acid pKa: 1.1587445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40028685
• LogD (pH = 7.4): -1.4944032
• Log P: 0.8306771
• Molar Refractivity: 45.9925 cm^3
• Polarizability: 17.267328 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%