2-{[3-(difluoromethoxy)phenyl]formamido}acetic acid

• ChemBase ID: 228341
• Molecular Formular: C10H9F2NO4
• Molecular Mass: 245.1795664
• Monoisotopic Mass: 245.04996421
• SMILES: C(=O)(NCC(=O)O)c1cc(OC(F)F)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C10H9F2NO4/c11-10(12)17-7-3-1-2-6(4-7)9(16)13-5-8(14)15/h1-4,10H,5H2,(H,13,16)(H,14,15)
• InChIKey: IWXJYMXLBWQGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(difluoromethoxy)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[3-(difluoromethoxy)phenyl]formamido}acetic acid
• Synonyms: (3-Difluoromethoxy-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03970381
• PubChem SID: 164284251
• PubChem CID: 2404803

CALCULATED PROPERTIES

• Acid pKa: 3.3644903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8268644
• LogD (pH = 7.4): -2.1169899
• Log P: 1.2946324
• Molar Refractivity: 52.5898 cm^3
• Polarizability: 19.679129 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%