3-(3-fluorophenoxymethyl)piperidin-3-ol

• ChemBase ID: 287759
• Molecular Formular: C12H16FNO2
• Molecular Mass: 225.2593432
• Monoisotopic Mass: 225.11650698
• SMILES: OC1(COc2cccc(F)c2)CNCCC1
• Canonical SMILES: Fc1cccc(c1)OCC1(O)CCCNC1
• InChI: InChI=1S/C12H16FNO2/c13-10-3-1-4-11(7-10)16-9-12(15)5-2-6-14-8-12/h1,3-4,7,14-15H,2,5-6,8-9H2
• InChIKey: CQYWOOFRSGOAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)piperidin-3-ol
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)piperidin-3-ol
• Synonyms: 3-((3-Fluorophenoxy)methyl)piperidin-3-ol

Database IDs

• CAS Number: 954220-32-7
• MDL Number: MFCD09756524
• PubChem SID: 180673290
• PubChem CID: 22309126

CALCULATED PROPERTIES

• Acid pKa: 13.638889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8747301
• LogD (pH = 7.4): -0.75374573
• Log P: 1.2931043
• Molar Refractivity: 58.8551 cm^3
• Polarizability: 23.147137 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%