1-[(2-fluorophenyl)methyl]piperazine hydrochloride

• ChemBase ID: 11602
• Molecular Formular: C11H16ClFN2
• Molecular Mass: 230.7095432
• Monoisotopic Mass: 230.09860442
• SMILES: C1NCCN(C1)Cc1c(cccc1)F.Cl
• Canonical SMILES: Fc1ccccc1CN1CCNCC1.Cl
• InChI: InChI=1S/C11H15FN2.ClH/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14;/h1-4,13H,5-9H2;1H
• InChIKey: OXMUYUYVRLSVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(2-Fluoro-benzyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD05656276
• PubChem SID: 160974909
• PubChem CID: 45074778

CALCULATED PROPERTIES

• Molar Refractivity: 55.5725 cm^3
• Polarizability: 21.50402 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6119115
• LogD (pH = 7.4): -0.29329848
• Log P: 1.5214162

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false