2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid

• ChemBase ID: 245687
• Molecular Formular: C12H13F2NO4
• Molecular Mass: 273.2327264
• Monoisotopic Mass: 273.08126434
• SMILES: C(c1c(OCC(=O)N(C)C)cccc1)(C(=O)O)(F)F
• Canonical SMILES: O=C(N(C)C)COc1ccccc1C(C(=O)O)(F)F
• InChI: InChI=1S/C12H13F2NO4/c1-15(2)10(16)7-19-9-6-4-3-5-8(9)12(13,14)11(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: VZLVQFXGPOEBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid
• IUPAC Traditional name: {2-[(dimethylcarbamoyl)methoxy]phenyl}difluoroacetic acid
• Synonyms: 2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid

Database IDs

• PubChem SID: 164301597
• PubChem CID: 71757768

CALCULATED PROPERTIES

• Acid pKa: 2.9879363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1338342
• LogD (pH = 7.4): -2.1362824
• Log P: 1.3397241
• Molar Refractivity: 61.6478 cm^3
• Polarizability: 23.454388 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%