1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 247498
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(Cc2cc(c(cc2)OC)F)CCNCC1
• Canonical SMILES: COc1ccc(cc1F)CN1CCNCC1
• InChI: InChI=1S/C12H17FN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
• InChIKey: DOHKJEHZIZZYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(3-fluoro-4-methoxybenzyl)piperazine

Database IDs

• MDL Number: MFCD05189160
• PubChem SID: 164303408
• PubChem CID: 2560586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7617675
• LogD (pH = 7.4): -0.44593173
• Log P: 1.3637449
• Molar Refractivity: 62.0357 cm^3
• Polarizability: 24.027851 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%