1-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}piperazine

• ChemBase ID: 93684
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(CCCC2(c3ccc(cc3)F)OCCO2)CCNCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCN2CCNCC2)OCCO1
• InChI: InChI=1S/C16H23FN2O2/c17-15-4-2-14(3-5-15)16(20-12-13-21-16)6-1-9-19-10-7-18-8-11-19/h2-5,18H,1,6-13H2
• InChIKey: STZDOTGIRWIQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}piperazine
• IUPAC Traditional name: 1-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}piperazine
• Synonyms: 1-{3-[2-(4-Fluorophenyl)-[1,3]-dioxolan-2-yl]propyl}piperazine 97%

Database IDs

• MDL Number: MFCD03701089
• PubChem SID: 162080369
• PubChem CID: 2783121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0849382
• LogD (pH = 7.4): 0.263925
• Log P: 2.1647463
• Molar Refractivity: 80.1561 cm^3
• Polarizability: 31.374651 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant