2-(3-fluorophenyl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 264664
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C(=O)(N1CCNCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCNCC1
• InChI: InChI=1S/C12H15FN2O/c13-11-3-1-2-10(8-11)9-12(16)15-6-4-14-5-7-15/h1-3,8,14H,4-7,9H2
• InChIKey: ALMOQPWOZJNGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(3-fluorophenyl)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08442094
• PubChem SID: 164320574
• PubChem CID: 16768955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4167037
• LogD (pH = 7.4): 0.29734728
• Log P: 0.8581772
• Molar Refractivity: 59.953 cm^3
• Polarizability: 23.047585 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%