2-{[4-(difluoromethoxy)phenyl]formamido}acetic acid

• ChemBase ID: 251058
• Molecular Formular: C10H9F2NO4
• Molecular Mass: 245.1795664
• Monoisotopic Mass: 245.04996421
• SMILES: C(=O)(NCC(=O)O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)NCC(=O)O)F
• InChI: InChI=1S/C10H9F2NO4/c11-10(12)17-7-3-1-6(2-4-7)9(16)13-5-8(14)15/h1-4,10H,5H2,(H,13,16)(H,14,15)
• InChIKey: NDKDJMUOTXPECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(difluoromethoxy)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(difluoromethoxy)phenyl]formamido}acetic acid
• Synonyms: {[4-(difluoromethoxy)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD01918125
• PubChem SID: 164306968
• PubChem CID: 2316882

CALCULATED PROPERTIES

• Acid pKa: 3.0885854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0865916
• LogD (pH = 7.4): -2.168453
• Log P: 1.2946324
• Molar Refractivity: 52.5898 cm^3
• Polarizability: 19.678669 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%