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

• ChemBase ID: 260299
• Molecular Formular: C12H17FN2O
• Molecular Mass: 224.2745832
• Monoisotopic Mass: 224.13249139
• SMILES: N1(c2c(cc(cc2)CN)F)CCC(CC1)O
• Canonical SMILES: NCc1ccc(c(c1)F)N1CCC(CC1)O
• InChI: InChI=1S/C12H17FN2O/c13-11-7-9(8-14)1-2-12(11)15-5-3-10(16)4-6-15/h1-2,7,10,16H,3-6,8,14H2
• InChIKey: PJBQAMWFYBKREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11191685
• PubChem SID: 164316209
• PubChem CID: 28965230

CALCULATED PROPERTIES

• Acid pKa: 15.177859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3152468
• LogD (pH = 7.4): -1.3392345
• Log P: 0.6678196
• Molar Refractivity: 62.9007 cm^3
• Polarizability: 23.593712 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%