3-acetyl-4-(3,4-difluorophenyl)-6-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 117028
• Molecular Formular: C17H10F3NO2
• Molecular Mass: 317.2620096
• Monoisotopic Mass: 317.06636323
• SMILES: c1(c(c(=O)[nH]c2c1cc(cc2)F)C(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc2c(c1)c(c1ccc(c(c1)F)F)c(c(=O)[nH]2)C(=O)C
• InChI: InChI=1S/C17H10F3NO2/c1-8(22)15-16(9-2-4-12(19)13(20)6-9)11-7-10(18)3-5-14(11)21-17(15)23/h2-7H,1H3,(H,21,23)
• InChIKey: XJLOXDSPXWORBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-(3,4-difluorophenyl)-6-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-4-(3,4-difluorophenyl)-6-fluoro-1H-quinolin-2-one
• Synonyms: 3-acetyl-4-(3,4-difluorophenyl)-6-fluoroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD21091976
• PubChem SID: 162102020
• PubChem CID: 52903769

CALCULATED PROPERTIES

• Acid pKa: 12.88449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3753154
• LogD (pH = 7.4): 3.375314
• Log P: 3.3753154
• Molar Refractivity: 89.1065 cm^3
• Polarizability: 28.62191 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.177

Product Information

• Purity: 95%