3-amino-1-[(4-fluorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 236715
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: n1(c(=O)c(ccc1)N)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cccc(c1=O)N
• InChI: InChI=1S/C12H11FN2O/c13-10-5-3-9(4-6-10)8-15-7-1-2-11(14)12(15)16/h1-7H,8,14H2
• InChIKey: XQRIKLYACYCJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-fluorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-1-[(4-fluorophenyl)methyl]pyridin-2-one
• Synonyms: 3-amino-1-[(4-fluorophenyl)methyl]-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD16682145
• PubChem SID: 164292625
• PubChem CID: 58217829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.223701
• LogD (pH = 7.4): 1.2237077
• Log P: 1.2237078
• Molar Refractivity: 61.3959 cm^3
• Polarizability: 22.175076 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%