2-(2-fluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 277251
• Molecular Formular: C13H18ClFN2O2
• Molecular Mass: 288.7456232
• Monoisotopic Mass: 288.10408373
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(F)cccc1)C.Cl
• Canonical SMILES: O=C(C(Oc1ccccc1F)C)N1CCNCC1.Cl
• InChI: InChI=1S/C13H17FN2O2.ClH/c1-10(13(17)16-8-6-15-7-9-16)18-12-5-3-2-4-11(12)14;/h2-5,10,15H,6-9H2,1H3;1H
• InChIKey: VGKMDHUROYNPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(2-fluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(2-fluorophenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19686393
• PubChem SID: 164333161
• PubChem CID: 54594583

CALCULATED PROPERTIES

• Acid pKa: 17.263464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1652678
• LogD (pH = 7.4): 0.5487632
• Log P: 1.1095052
• Molar Refractivity: 65.6871 cm^3
• Polarizability: 25.591002 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%