2-(3,4-difluorophenyl)-2-(N-ethylacetamido)acetic acid

• ChemBase ID: 253322
• Molecular Formular: C12H13F2NO3
• Molecular Mass: 257.2333264
• Monoisotopic Mass: 257.08634972
• SMILES: c1(C(N(C(=O)C)CC)C(=O)O)cc(c(cc1)F)F
• Canonical SMILES: CCN(C(c1ccc(c(c1)F)F)C(=O)O)C(=O)C
• InChI: InChI=1S/C12H13F2NO3/c1-3-15(7(2)16)11(12(17)18)8-4-5-9(13)10(14)6-8/h4-6,11H,3H2,1-2H3,(H,17,18)
• InChIKey: BNAVPWVXJNYXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-(N-ethylacetamido)acetic acid
• IUPAC Traditional name: (3,4-difluorophenyl)(N-ethylacetamido)acetic acid
• Synonyms: [acetyl(ethyl)amino](3,4-difluorophenyl)acetic acid

Database IDs

• MDL Number: MFCD09040447
• PubChem SID: 164309232
• PubChem CID: 16227756

CALCULATED PROPERTIES

• Acid pKa: 3.3421178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66913587
• LogD (pH = 7.4): -1.9431477
• Log P: 1.4736884
• Molar Refractivity: 59.8832 cm^3
• Polarizability: 22.639013 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%