1-(3-fluorobenzoyl)piperazine

• ChemBase ID: 12693
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C1NCCN(C1)C(=O)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
• InChIKey: KXFXHXPKGLLUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(3-fluorobenzoyl)piperazine
• Synonyms: (3-Fluoro-phenyl)-piperazin-1-yl-methanone; 1-(3-fluorobenzoyl)piperazine

Database IDs

• CAS Number: 179334-10-2
• MDL Number: MFCD01828965
• PubChem SID: 160976000
• PubChem CID: 2873560

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: 21.004782 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.977

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%