6-iodo-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 262225
• Molecular Formular: C10H5F3INO
• Molecular Mass: 339.0524796
• Monoisotopic Mass: 338.93679645
• SMILES: c1([nH]c2c(c(=O)c1)cc(cc2)I)C(F)(F)F
• Canonical SMILES: Ic1ccc2c(c1)c(=O)cc([nH]2)C(F)(F)F
• InChI: InChI=1S/C10H5F3INO/c11-10(12,13)9-4-8(16)6-3-5(14)1-2-7(6)15-9/h1-4H,(H,15,16)
• InChIKey: MGVPAKBHXXRIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-iodo-2-(trifluoromethyl)-1H-quinolin-4-one
• Synonyms: 6-iodo-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD11054180
• PubChem SID: 164318135
• PubChem CID: 43667945

CALCULATED PROPERTIES

• Acid pKa: 5.3599353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3314474
• LogD (pH = 7.4): 2.4457974
• Log P: 3.6792355
• Molar Refractivity: 64.9018 cm^3
• Polarizability: 22.807226 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%