2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide

• ChemBase ID: 260699
• Molecular Formular: C15H20ClFN2O2
• Molecular Mass: 314.7829032
• Monoisotopic Mass: 314.11973379
• SMILES: N1(c2c(cc(cc2)CNC(=O)CCl)F)CC(OC(C1)C)C
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)F)N1CC(C)OC(C1)C
• InChI: InChI=1S/C15H20ClFN2O2/c1-10-8-19(9-11(2)21-10)14-4-3-12(5-13(14)17)7-18-15(20)6-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)
• InChIKey: JLJZYFJUQMMLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD22392241
• PubChem SID: 164316609
• PubChem CID: 71758721

CALCULATED PROPERTIES

• Acid pKa: 12.5598955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3206
• LogD (pH = 7.4): 2.3205974
• Log P: 2.3206
• Molar Refractivity: 81.2855 cm^3
• Polarizability: 30.772032 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%