4-{[(3-fluorophenyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 61585
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: C1(CNc2cc(F)ccc2)(CCNCC1)O
• Canonical SMILES: Fc1cccc(c1)NCC1(O)CCNCC1
• InChI: InChI=1S/C12H17FN2O/c13-10-2-1-3-11(8-10)15-9-12(16)4-6-14-7-5-12/h1-3,8,14-16H,4-7,9H2
• InChIKey: JUKUNHBPRLZLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-fluorophenyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-{[(3-fluorophenyl)amino]methyl}piperidin-4-ol
• Synonyms: 4-{[(3-Fluorophenyl)amino]methyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD19686123
• PubChem SID: 162027326
• PubChem CID: 56773841

CALCULATED PROPERTIES

• Acid pKa: 14.326184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7355661
• LogD (pH = 7.4): -1.7958102
• Log P: 0.46615076
• Molar Refractivity: 62.8065 cm^3
• Polarizability: 23.598116 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 124 °C; 121-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%