8-fluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 248116
• Molecular Formular: C11H10FNO
• Molecular Mass: 191.2016032
• Monoisotopic Mass: 191.07464217
• SMILES: [nH]1c2c(c(=O)c(c1C)C)cccc2F
• Canonical SMILES: Cc1[nH]c2c(F)cccc2c(=O)c1C
• InChI: InChI=1S/C11H10FNO/c1-6-7(2)13-10-8(11(6)14)4-3-5-9(10)12/h3-5H,1-2H3,(H,13,14)
• InChIKey: TZDZZIWEBDGFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2,3-dimethyl-1H-quinolin-4-one
• Synonyms: 8-fluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12817464
• PubChem SID: 164304026
• PubChem CID: 60997244

CALCULATED PROPERTIES

• Acid pKa: 10.876246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6902533
• LogD (pH = 7.4): 2.6901174
• Log P: 2.6902552
• Molar Refractivity: 55.4113 cm^3
• Polarizability: 19.420702 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%