2-[(2,4-difluorophenyl)amino]acetic acid

• ChemBase ID: 309834
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: c1(cc(ccc1NCC(=O)O)F)F
• Canonical SMILES: OC(=O)CNc1ccc(cc1F)F
• InChI: InChI=1S/C8H7F2NO2/c9-5-1-2-7(6(10)3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)
• InChIKey: STWYUDQLBORQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-difluorophenyl)amino]acetic acid
• IUPAC Traditional name: [(2,4-difluorophenyl)amino]acetic acid
• Synonyms: N-(2,4-difluorophenyl)glycine

Database IDs

• CAS Number: 901187-90-4
• MDL Number: MFCD06849848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9380624
• LogD (pH = 7.4): -2.2065
• Log P: 1.2094111
• Molar Refractivity: 42.7692 cm^3
• Polarizability: 15.258963 Å^3
• Polar Surface Area: 49.33 Å^2