2-chloro-N-{2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl}acetamide

• ChemBase ID: 251689
• Molecular Formular: C12H14ClF2NO3
• Molecular Mass: 293.6942664
• Monoisotopic Mass: 293.06302743
• SMILES: c1(OC(F)F)c(cc(cc1)CCNC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)NCCc1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C12H14ClF2NO3/c1-18-10-6-8(4-5-16-11(17)7-13)2-3-9(10)19-12(14)15/h2-3,6,12H,4-5,7H2,1H3,(H,16,17)
• InChIKey: NTRZLLZMJSGTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD07838316
• PubChem SID: 164307599
• PubChem CID: 7131835

CALCULATED PROPERTIES

• Acid pKa: 11.857617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3552814
• LogD (pH = 7.4): 2.3552682
• Log P: 2.3552816
• Molar Refractivity: 66.4187 cm^3
• Polarizability: 25.434864 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%