2-(3,4-difluorophenyl)-2-(ethylamino)acetic acid

• ChemBase ID: 260183
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: c1(C(C(=O)O)NCC)cc(c(cc1)F)F
• Canonical SMILES: CCNC(c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C10H11F2NO2/c1-2-13-9(10(14)15)6-3-4-7(11)8(12)5-6/h3-5,9,13H,2H2,1H3,(H,14,15)
• InChIKey: GMAIGTLFJPJQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-(ethylamino)acetic acid
• IUPAC Traditional name: (3,4-difluorophenyl)(ethylamino)acetic acid
• Synonyms: 2-(3,4-difluorophenyl)-2-(ethylamino)acetic acid

Database IDs

• MDL Number: MFCD12048085
• PubChem SID: 164316093
• PubChem CID: 43753908

CALCULATED PROPERTIES

• Acid pKa: 1.0198343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6076622
• LogD (pH = 7.4): -0.61172473
• Log P: -0.6076523
• Molar Refractivity: 50.3173 cm^3
• Polarizability: 19.20337 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%