1-(4-fluorobenzoyl)piperazine

• ChemBase ID: 50266
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)N1CCNCC1
• InChI: InChI=1S/C11H13FN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: OITKVXMAEXNRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(4-fluorobenzoyl)piperazine
• Synonyms: (4-Fluorophenyl)(1-piperazinyl)methanone; 1-(4-fluorobenzoyl)piperazine

Database IDs

• CAS Number: 102391-98-0
• MDL Number: MFCD01829194
• PubChem SID: 162055029
• PubChem CID: 771862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3959996
• LogD (pH = 7.4): 0.3178907
• Log P: 0.8780118
• Molar Refractivity: 55.9016 cm^3
• Polarizability: 21.00409 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%