2-chloro-N-[4-(difluoromethoxy)phenyl]propanamide

• ChemBase ID: 251256
• Molecular Formular: C10H10ClF2NO2
• Molecular Mass: 249.6417064
• Monoisotopic Mass: 249.03681269
• SMILES: C(=O)(Nc1ccc(OC(F)F)cc1)C(Cl)C
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)C(Cl)C)F
• InChI: InChI=1S/C10H10ClF2NO2/c1-6(11)9(15)14-7-2-4-8(5-3-7)16-10(12)13/h2-6,10H,1H3,(H,14,15)
• InChIKey: GNQBJAWLGMRITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(difluoromethoxy)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(difluoromethoxy)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-(difluoromethoxy)phenyl]propanamide

Database IDs

• MDL Number: MFCD06684182
• PubChem SID: 164307166
• PubChem CID: 4846172

CALCULATED PROPERTIES

• Acid pKa: 13.668122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0861511
• LogD (pH = 7.4): 3.086151
• Log P: 3.0861511
• Molar Refractivity: 56.6402 cm^3
• Polarizability: 21.05613 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%