2-(quinolin-2-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 12242
• Molecular Formular: C18H12F3NO
• Molecular Mass: 315.2891896
• Monoisotopic Mass: 315.08709867
• SMILES: C(=O)(Cc1nc2c(cc1)cccc2)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H12F3NO/c19-18(20,21)14-6-3-5-13(10-14)17(23)11-15-9-8-12-4-1-2-7-16(12)22-15/h1-10H,11H2
• InChIKey: WNIPEWMAKOZJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-yl)-1-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(quinolin-2-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Quinolin-2-yl-1-[3-(trifluoromethyl)phenyl]-ethanone; 2-Quinolin-2-yl-1-[3-(trifluoromethyl)phenyl]ethanone

Database IDs

• CAS Number: 849021-38-1
• MDL Number: MFCD04037917
• PubChem SID: 160975549
• PubChem CID: 2782936

CALCULATED PROPERTIES

• Acid pKa: 12.053398
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7789736
• LogD (pH = 7.4): 4.786459
• Log P: 4.7865868
• Molar Refractivity: 80.7057 cm^3
• Polarizability: 31.1873 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false