3-amino-1-(2-fluorophenyl)piperidin-2-one

• ChemBase ID: 244710
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: N1(C(=O)C(N)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C1C(N)CCCN1c1ccccc1F
• InChI: InChI=1S/C11H13FN2O/c12-8-4-1-2-6-10(8)14-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7,13H2
• InChIKey: NSKQPLABNAZJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-fluorophenyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(2-fluorophenyl)piperidin-2-one
• Synonyms: 3-amino-1-(2-fluorophenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19679226
• PubChem SID: 164300620
• PubChem CID: 64236224

CALCULATED PROPERTIES

• Acid pKa: 18.161436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.67047
• LogD (pH = 7.4): -0.010880806
• Log P: 0.9113481
• Molar Refractivity: 54.8993 cm^3
• Polarizability: 21.203836 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%