2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase ID: 260698
• Molecular Formular: C13H16ClFN2O2
• Molecular Mass: 286.7297432
• Monoisotopic Mass: 286.08843366
• SMILES: c1(N2CCOCC2)c(cc(cc1)CNC(=O)CCl)F
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C13H16ClFN2O2/c14-8-13(18)16-9-10-1-2-12(11(15)7-10)17-3-5-19-6-4-17/h1-2,7H,3-6,8-9H2,(H,16,18)
• InChIKey: SKNFVIDKIHRHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[3-fluoro-4-(morpholin-4-yl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD22421922
• PubChem SID: 164316608
• PubChem CID: 71758720

CALCULATED PROPERTIES

• Acid pKa: 12.382503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.48745
• LogD (pH = 7.4): 1.487446
• Log P: 1.48745
• Molar Refractivity: 72.4479 cm^3
• Polarizability: 27.122149 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%