2-(2,5-difluorophenyl)-2-(methylamino)acetic acid

• ChemBase ID: 268329
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(C(C(=O)O)NC)c(ccc(c1)F)F
• Canonical SMILES: CNC(c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C9H9F2NO2/c1-12-8(9(13)14)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3,(H,13,14)
• InChIKey: CKSBJYFSKSPAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-2-(methylamino)acetic acid
• IUPAC Traditional name: (2,5-difluorophenyl)(methylamino)acetic acid
• Synonyms: 2-(2,5-difluorophenyl)-2-(methylamino)acetic acid

Database IDs

• MDL Number: MFCD12047753
• PubChem SID: 164324239
• PubChem CID: 43753566

CALCULATED PROPERTIES

• Acid pKa: 0.8786829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9643687
• LogD (pH = 7.4): -0.9811685
• Log P: -0.96423733
• Molar Refractivity: 45.5687 cm^3
• Polarizability: 17.396513 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.043

Product Information

• Purity: 95%