2-[(3,4-difluorophenyl)formamido]acetic acid

• ChemBase ID: 262013
• Molecular Formular: C9H7F2NO3
• Molecular Mass: 215.1535864
• Monoisotopic Mass: 215.03939953
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H7F2NO3/c10-6-2-1-5(3-7(6)11)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: GACMYIIYUYPQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02330068
• PubChem SID: 164317923
• PubChem CID: 705141

CALCULATED PROPERTIES

• Acid pKa: 2.8493068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7868147
• LogD (pH = 7.4): -2.6790276
• Log P: 0.8109494
• Molar Refractivity: 46.5505 cm^3
• Polarizability: 17.053387 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%