3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one

• ChemBase ID: 276262
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: N1(C(=O)C(N)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCCC(C1=O)N
• InChI: InChI=1S/C12H15FN2O/c1-8-7-9(13)4-5-11(8)15-6-2-3-10(14)12(15)16/h4-5,7,10H,2-3,6,14H2,1H3
• InChIKey: WAGKQOPBNXIWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
• Synonyms: 3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19382104
• PubChem SID: 164332172
• PubChem CID: 54594086

CALCULATED PROPERTIES

• Acid pKa: 18.223318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1570762
• LogD (pH = 7.4): 0.5025031
• Log P: 1.4247695
• Molar Refractivity: 59.9405 cm^3
• Polarizability: 22.962788 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%