2-amino-2-[3-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 9181
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: C(N)(c1cccc(c1)OC(F)(F)F)C(=O)O
• Canonical SMILES: NC(c1cccc(c1)OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)16-6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• InChIKey: JSRHISPHWIGFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: amino[3-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 3-(Trifluoromethoxy)-DL-phenylglycine

Database IDs

• CAS Number: 261952-23-2
• MDL Number: MFCD01631460
• PubChem SID: 160972488
• PubChem CID: 2777324

CALCULATED PROPERTIES

• Acid pKa: 1.4468926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.042391013
• LogD (pH = 7.4): -0.06072296
• Log P: -0.04229605
• Molar Refractivity: 43.4316 cm^3
• Polarizability: 18.137522 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false