1-(3,5-difluorobenzoyl)piperazine

• ChemBase ID: 50270
• Molecular Formular: C11H12F2N2O
• Molecular Mass: 226.2225864
• Monoisotopic Mass: 226.09176945
• SMILES: C(=O)(c1cc(cc(c1)F)F)N1CCNCC1
• Canonical SMILES: O=C(c1cc(F)cc(c1)F)N1CCNCC1
• InChI: InChI=1S/C11H12F2N2O/c12-9-5-8(6-10(13)7-9)11(16)15-3-1-14-2-4-15/h5-7,14H,1-4H2
• InChIKey: VAPNINRCIQNTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorobenzoyl)piperazine
• IUPAC Traditional name: 1-(3,5-difluorobenzoyl)piperazine
• Synonyms: (3,5-Difluorophenyl)(1-piperazinyl)methanone

Database IDs

• MDL Number: MFCD08443571
• PubChem SID: 162055033
• PubChem CID: 16770261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2532976
• LogD (pH = 7.4): 0.46059266
• Log P: 1.0207138
• Molar Refractivity: 56.118 cm^3
• Polarizability: 20.765167 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