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

• ChemBase ID: 244587
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(C(F)(F)F)(c1cc(OC)ccc1)(C(=O)O)N
• Canonical SMILES: COc1cccc(c1)C(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C10H10F3NO3/c1-17-7-4-2-3-6(5-7)9(14,8(15)16)10(11,12)13/h2-5H,14H2,1H3,(H,15,16)
• InChIKey: TZGOEAGUFDXFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19065313
• PubChem SID: 164300497
• PubChem CID: 64137114

CALCULATED PROPERTIES

• Acid pKa: 1.5191014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34015784
• LogD (pH = 7.4): -1.7091801
• Log P: 0.8101013
• Molar Refractivity: 52.2393 cm^3
• Polarizability: 19.918362 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.301

Product Information

• Purity: 95%