2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

• ChemBase ID: 251259
• Molecular Formular: C10H9Cl2F2NO2
• Molecular Mass: 284.0867664
• Monoisotopic Mass: 282.99784033
• SMILES: C(=O)(Nc1cc(c(OC(F)F)cc1)Cl)C(Cl)C
• Canonical SMILES: FC(Oc1ccc(cc1Cl)NC(=O)C(Cl)C)F
• InChI: InChI=1S/C10H9Cl2F2NO2/c1-5(11)9(16)15-6-2-3-8(7(12)4-6)17-10(13)14/h2-5,10H,1H3,(H,15,16)
• InChIKey: YKTCYMMCIFXVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
• Synonyms: 2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide

Database IDs

• MDL Number: MFCD06671223
• PubChem SID: 164307169
• PubChem CID: 4830277

CALCULATED PROPERTIES

• Acid pKa: 13.395089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6901958
• LogD (pH = 7.4): 3.6901956
• Log P: 3.6901958
• Molar Refractivity: 61.445 cm^3
• Polarizability: 23.062052 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.505

Product Information

• Purity: 95%