N-(3-fluorophenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 122062
• Molecular Formular: C12H16FN3O
• Molecular Mass: 237.2733432
• Monoisotopic Mass: 237.12774037
• SMILES: C(=O)(Nc1cc(F)ccc1)CN1CCNCC1
• Canonical SMILES: O=C(Nc1cccc(c1)F)CN1CCNCC1
• InChI: InChI=1S/C12H16FN3O/c13-10-2-1-3-11(8-10)15-12(17)9-16-6-4-14-5-7-16/h1-3,8,14H,4-7,9H2,(H,15,17)
• InChIKey: AEGHUFLJLKKUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(3-fluorophenyl)-2-(piperazin-1-yl)acetamide; N-(3-fluorophenyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD06655266
• PubChem SID: 162216415
• PubChem CID: 4961831

CALCULATED PROPERTIES

• Acid pKa: 13.0135565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3106022
• LogD (pH = 7.4): -0.80975133
• Log P: 0.7092283
• Molar Refractivity: 65.3218 cm^3
• Polarizability: 24.567665 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%