1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-ol

• ChemBase ID: 270733
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: c1(c(N2CCC(CC2)O)ccc(c1)F)C(N)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1C(N)C)F
• InChI: InChI=1S/C13H19FN2O/c1-9(15)12-8-10(14)2-3-13(12)16-6-4-11(17)5-7-16/h2-3,8-9,11,17H,4-7,15H2,1H3
• InChIKey: GNXRBRCSEWJRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-ol
• Synonyms: 1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD11137129
• PubChem SID: 164326643
• PubChem CID: 43188858

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8482525
• LogD (pH = 7.4): -0.61694914
• Log P: 1.0843947
• Molar Refractivity: 67.3195 cm^3
• Polarizability: 25.429018 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.468

Product Information

• Purity: 95%