4-[4-(aminomethyl)-2-fluorophenyl]piperazin-2-one hydrochloride

• ChemBase ID: 274131
• Molecular Formular: C11H15ClFN3O
• Molecular Mass: 259.7077032
• Monoisotopic Mass: 259.08876802
• SMILES: N1(c2c(cc(cc2)CN)F)CC(=O)NCC1.Cl
• Canonical SMILES: NCc1ccc(c(c1)F)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C11H14FN3O.ClH/c12-9-5-8(6-13)1-2-10(9)15-4-3-14-11(16)7-15;/h1-2,5H,3-4,6-7,13H2,(H,14,16);1H
• InChIKey: PIDARXIVOATCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)-2-fluorophenyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-[4-(aminomethyl)-2-fluorophenyl]piperazin-2-one hydrochloride
• Synonyms: 4-[4-(aminomethyl)-2-fluorophenyl]piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD18785613
• PubChem SID: 164330041
• PubChem CID: 54593038

CALCULATED PROPERTIES

• Acid pKa: 13.449187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.909713
• LogD (pH = 7.4): -1.9308531
• Log P: 0.07295186
• Molar Refractivity: 60.0109 cm^3
• Polarizability: 22.369394 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%