2-ethyl-6-fluoro-1,4-dihydroquinolin-4-one

• ChemBase ID: 285808
• Molecular Formular: C11H10FNO
• Molecular Mass: 191.2016032
• Monoisotopic Mass: 191.07464217
• SMILES: c12c(=O)cc([nH]c1ccc(c2)F)CC
• Canonical SMILES: CCc1cc(=O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C11H10FNO/c1-2-8-6-11(14)9-5-7(12)3-4-10(9)13-8/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: VHEVEYVRFMAFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-fluoro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-ethyl-6-fluoro-1H-quinolin-4-one
• Synonyms: 2-ethyl-6-fluoro-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12114824
• PubChem SID: 180671339
• PubChem CID: 15114584

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8172114
• LogD (pH = 7.4): 2.817086
• Log P: 2.817227
• Molar Refractivity: 55.5782 cm^3
• Polarizability: 19.419397 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.8664465
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%