2-amino-3,3,3-trifluoro-2-[3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 245684
• Molecular Formular: C10H7F6NO2
• Molecular Mass: 287.1584992
• Monoisotopic Mass: 287.03809779
• SMILES: C(C(F)(F)F)(c1cc(C(F)(F)F)ccc1)(C(=O)O)N
• Canonical SMILES: OC(=O)C(C(F)(F)F)(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H7F6NO2/c11-9(12,13)6-3-1-2-5(4-6)8(17,7(18)19)10(14,15)16/h1-4H,17H2,(H,18,19)
• InChIKey: NWAFPWFGGFFLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoro-2-[3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3,3,3-trifluoro-2-[3-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-amino-3,3,3-trifluoro-2-[3-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD19556514
• PubChem SID: 164301594
• PubChem CID: 64138347

CALCULATED PROPERTIES

• Acid pKa: 0.8853854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09690398
• LogD (pH = 7.4): -0.79042935
• Log P: 1.28951
• Molar Refractivity: 51.7498 cm^3
• Polarizability: 19.017626 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%