2,8-bis(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 286716
• Molecular Formular: C11H5F6NO
• Molecular Mass: 281.1539192
• Monoisotopic Mass: 281.02753311
• SMILES: c1ccc(c2c1c(=O)cc([nH]2)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=c1cc([nH]c2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6NO/c12-10(13,14)6-3-1-2-5-7(19)4-8(11(15,16)17)18-9(5)6/h1-4H,(H,18,19)
• InChIKey: JIWHKBAFGFPZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-bis(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2,8-bis(trifluoromethyl)-1H-quinolin-4-one
• Synonyms: 2,8-Bis(trifluoromethyl)quinolin-4-ol

Database IDs

• CAS Number: 35853-41-9
• MDL Number: MFCD00075091
• PubChem SID: 180672247
• PubChem CID: 736140

CALCULATED PROPERTIES

• Acid pKa: 5.0862813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1255066
• LogD (pH = 7.4): 2.3639057
• Log P: 3.6281395
• Molar Refractivity: 57.513 cm^3
• Polarizability: 18.910545 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%