2-{[3-(trifluoromethyl)phenyl]amino}acetic acid

• ChemBase ID: 270443
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(c1cc(NCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)6-2-1-3-7(4-6)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
• InChIKey: JUXDXJXSMIGCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]amino}acetic acid
• Synonyms: 2-{[3-(trifluoromethyl)phenyl]amino}acetic acid

Database IDs

• MDL Number: MFCD01912194
• PubChem SID: 164326353
• PubChem CID: 247830

CALCULATED PROPERTIES

• Acid pKa: 2.3759217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.016107261
• LogD (pH = 7.4): -1.463978
• Log P: 0.8580253
• Molar Refractivity: 48.3101 cm^3
• Polarizability: 17.012434 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%