N-[2-(difluoromethoxy)phenyl]-3-oxo-3-phenylpropanamide

• ChemBase ID: 242171
• Molecular Formular: C16H13F2NO3
• Molecular Mass: 305.2761264
• Monoisotopic Mass: 305.08634972
• SMILES: C(C(=O)Nc1c(OC(F)F)cccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1OC(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H13F2NO3/c17-16(18)22-14-9-5-4-8-12(14)19-15(21)10-13(20)11-6-2-1-3-7-11/h1-9,16H,10H2,(H,19,21)
• InChIKey: XAADBKAVWWUGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(difluoromethoxy)phenyl]-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-[2-(difluoromethoxy)phenyl]-3-oxo-3-phenylpropanamide
• Synonyms: N-[2-(difluoromethoxy)phenyl]-3-oxo-3-phenylpropanamide

Database IDs

• MDL Number: MFCD06369047
• PubChem SID: 164298081
• PubChem CID: 2447475

CALCULATED PROPERTIES

• Acid pKa: 11.254956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.62651
• LogD (pH = 7.4): 3.6264505
• Log P: 3.6265106
• Molar Refractivity: 77.5543 cm^3
• Polarizability: 28.706083 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%