1-[(3-fluorophenyl)methyl]piperazine hydrochloride

• ChemBase ID: 239876
• Molecular Formular: C11H16ClFN2
• Molecular Mass: 230.7095432
• Monoisotopic Mass: 230.09860442
• SMILES: N1(Cc2cc(F)ccc2)CCNCC1.Cl
• Canonical SMILES: Fc1cccc(c1)CN1CCNCC1.Cl
• InChI: InChI=1S/C11H15FN2.ClH/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14;/h1-3,8,13H,4-7,9H2;1H
• InChIKey: OFWHWGFADDKKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperazine hydrochloride
• Synonyms: 1-[(3-fluorophenyl)methyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD04967230
• PubChem SID: 164295786
• PubChem CID: 17372747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6199915
• LogD (pH = 7.4): -0.29859373
• Log P: 1.5214162
• Molar Refractivity: 55.5725 cm^3
• Polarizability: 21.504154 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%