N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35419
• Molecular Formular: C12H16FN3O
• Molecular Mass: 237.2733432
• Monoisotopic Mass: 237.12774037
• SMILES: C(=O)(Nc1ccc(F)cc1)CN1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CN1CCNCC1
• InChI: InChI=1S/C12H16FN3O/c13-10-1-3-11(4-2-10)15-12(17)9-16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,17)
• InChIKey: ICEIGLHBKQEEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(4-Fluorophenyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD06136464
• PubChem SID: 160998726
• PubChem CID: 1832909

CALCULATED PROPERTIES

• Acid pKa: 13.715425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3108118
• LogD (pH = 7.4): -0.8099266
• Log P: 0.7092283
• Molar Refractivity: 65.3218 cm^3
• Polarizability: 24.567297 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%