2-{[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid

• ChemBase ID: 257196
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: C(c1cnc(NCC(=O)O)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)5-1-2-6(12-3-5)13-4-7(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: BLWLBHNBENFLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid
• IUPAC Traditional name: {[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid
• Synonyms: {[5-(trifluoromethyl)pyridin-2-yl]amino}acetic acid

Database IDs

• MDL Number: MFCD08444829
• PubChem SID: 164313106
• PubChem CID: 16228265

CALCULATED PROPERTIES

• Acid pKa: 3.2589755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6979519
• LogD (pH = 7.4): -2.0362434
• Log P: -0.39131367
• Molar Refractivity: 46.4667 cm^3
• Polarizability: 16.25113 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%