2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide

• ChemBase ID: 251672
• Molecular Formular: C11H12ClF2NO2
• Molecular Mass: 263.6682864
• Monoisotopic Mass: 263.05246275
• SMILES: C(Oc1ccc(cc1)CCNC(=O)CCl)(F)F
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C11H12ClF2NO2/c12-7-10(16)15-6-5-8-1-3-9(4-2-8)17-11(13)14/h1-4,11H,5-7H2,(H,15,16)
• InChIKey: BNWHWEFDRPJOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[4-(difluoromethoxy)phenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD08729195
• PubChem SID: 164307582
• PubChem CID: 16226949

CALCULATED PROPERTIES

• Acid pKa: 11.913998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5129528
• LogD (pH = 7.4): 2.5129411
• Log P: 2.5129528
• Molar Refractivity: 59.9555 cm^3
• Polarizability: 22.870157 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%