1-[(4-fluorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 11766
• Molecular Formular: C17H19FN2
• Molecular Mass: 270.3445632
• Monoisotopic Mass: 270.15322684
• SMILES: N1(CCNCC1)C(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19FN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
• InChIKey: KKMSCNTZDCYNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-fluorophenyl)(phenyl)methyl]piperazine
• Synonyms: 1-(4-Fluoro-α-phenylbenzyl)piperazine; 1-(4-Fluorodiphenylmethyl)piperazine; 1-(4-Fluorobenzhydryl)piperazine

Database IDs

• CAS Number: 27064-89-7
• MDL Number: MFCD00426601
• PubChem SID: 160975073
• PubChem CID: 2778990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16039334
• LogD (pH = 7.4): 1.4844216
• Log P: 3.3056564
• Molar Refractivity: 79.8553 cm^3
• Polarizability: 31.109423 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%