2-(4-fluorophenoxy)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 256519
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: N1(C(=O)COc2ccc(F)cc2)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)COc1ccc(cc1)F
• InChI: InChI=1S/C12H15FN2O2/c13-10-1-3-11(4-2-10)17-9-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
• InChIKey: UDBHBSDKADXKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenoxy)-1-(piperazin-1-yl)ethanone
• Synonyms: 1-[(4-fluorophenoxy)acetyl]piperazine

Database IDs

• MDL Number: MFCD09951063
• PubChem SID: 164312429
• PubChem CID: 22718324

CALCULATED PROPERTIES

• Acid pKa: 16.56325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7340459
• LogD (pH = 7.4): -0.020012256
• Log P: 0.54074097
• Molar Refractivity: 61.1932 cm^3
• Polarizability: 23.759714 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%