1-(2-fluorobenzoyl)piperazine

• ChemBase ID: 11144
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C(=O)(c1c(F)cccc1)N1CCNCC1
• Canonical SMILES: Fc1ccccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C11H13FN2O/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: YUOYYPWFXYRVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(2-fluorobenzoyl)piperazine
• Synonyms: (2-Fluoro-phenyl)-piperazin-1-yl-methanone; 1-(2-fluorobenzoyl)piperazine

Database IDs

• CAS Number: 139516-64-6
• MDL Number: MFCD01821526
• PubChem SID: 160974451
• PubChem CID: 544862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3959985
• LogD (pH = 7.4): 0.31789148
• Log P: 0.8780118
• Molar Refractivity: 55.9016 cm^3
• Polarizability: 21.006207 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%