4-{[(4-fluorophenyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 61652
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: C1(CNc2ccc(F)cc2)(CCNCC1)O
• Canonical SMILES: OC1(CCNCC1)CNc1ccc(cc1)F
• InChI: InChI=1S/C12H17FN2O/c13-10-1-3-11(4-2-10)15-9-12(16)5-7-14-8-6-12/h1-4,14-16H,5-9H2
• InChIKey: WRXBMRKWIWQHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-fluorophenyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-{[(4-fluorophenyl)amino]methyl}piperidin-4-ol
• Synonyms: 4-{[(4-Fluorophenyl)amino]methyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD19982788
• PubChem SID: 162027393
• PubChem CID: 56773861

CALCULATED PROPERTIES

• Acid pKa: 14.326185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.762649
• LogD (pH = 7.4): -1.7961655
• Log P: 0.46615076
• Molar Refractivity: 62.8065 cm^3
• Polarizability: 23.59796 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%