3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one dihydrochloride

• ChemBase ID: 259022
• Molecular Formular: C13H20Cl2FN3O
• Molecular Mass: 324.2218032
• Monoisotopic Mass: 323.09674586
• SMILES: N1(C(=O)CCN)CCN(c2ccc(cc2)F)CC1.Cl.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C13H18FN3O.2ClH/c14-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-15;;/h1-4H,5-10,15H2;2*1H
• InChIKey: BZIHBRSRESVXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one dihydrochloride
• IUPAC Traditional name: 3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one dihydrochloride
• Synonyms: 3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD11857916
• PubChem SID: 164314932
• PubChem CID: 42943454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3241038
• LogD (pH = 7.4): -1.1004373
• Log P: 0.6108884
• Molar Refractivity: 69.0834 cm^3
• Polarizability: 26.038643 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%