2-amino-2-(3,5-difluorophenyl)-3,3,3-trifluoropropanoic acid

• ChemBase ID: 246170
• Molecular Formular: C9H6F5NO2
• Molecular Mass: 255.141456
• Monoisotopic Mass: 255.03186954
• SMILES: C(C(F)(F)F)(c1cc(cc(c1)F)F)(C(=O)O)N
• Canonical SMILES: Fc1cc(F)cc(c1)C(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C9H6F5NO2/c10-5-1-4(2-6(11)3-5)8(15,7(16)17)9(12,13)14/h1-3H,15H2,(H,16,17)
• InChIKey: CWMVVQZNFZKWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-difluorophenyl)-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-amino-2-(3,5-difluorophenyl)-3,3,3-trifluoropropanoic acid
• Synonyms: 2-amino-2-(3,5-difluorophenyl)-3,3,3-trifluoropropanoic acid

Database IDs

• MDL Number: MFCD19556522
• PubChem SID: 164302080
• PubChem CID: 64137119

CALCULATED PROPERTIES

• Acid pKa: 0.7224933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6332907
• LogD (pH = 7.4): -1.3955964
• Log P: 0.6864054
• Molar Refractivity: 46.2089 cm^3
• Polarizability: 17.222668 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.066

Product Information

• Purity: 95%