2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide

• ChemBase ID: 251551
• Molecular Formular: C14H17ClFN3O2
• Molecular Mass: 313.7550832
• Monoisotopic Mass: 313.0993327
• SMILES: N1(C(=O)CCl)CCN(CC(=O)Nc2cc(F)ccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C14H17ClFN3O2/c15-9-14(21)19-6-4-18(5-7-19)10-13(20)17-12-3-1-2-11(16)8-12/h1-3,8H,4-7,9-10H2,(H,17,20)
• InChIKey: FKIFZSLPGFCIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD08444120
• PubChem SID: 164307461
• PubChem CID: 9504012

CALCULATED PROPERTIES

• Acid pKa: 13.013518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8147506
• LogD (pH = 7.4): 0.85596174
• Log P: 0.85651433
• Molar Refractivity: 79.6409 cm^3
• Polarizability: 29.857334 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%