1-[2-(2-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 62680
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: N1(C(c2c(F)cccc2)CNCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCNCC1c1ccccc1F
• InChI: InChI=1S/C12H15FN2O/c1-9(16)15-7-6-14-8-12(15)10-4-2-3-5-11(10)13/h2-5,12,14H,6-8H2,1H3
• InChIKey: WQCXFNLKILJRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-fluorophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-[2-(2-Fluoro-phenyl)-piperazin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD18381629
• PubChem SID: 162028419
• PubChem CID: 66509814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9279756
• LogD (pH = 7.4): 0.57917035
• Log P: 0.8080776
• Molar Refractivity: 59.5139 cm^3
• Polarizability: 23.045853 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false