2-(quinolin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 12236
• Molecular Formular: C18H12F3NO
• Molecular Mass: 315.2891896
• Monoisotopic Mass: 315.08709867
• SMILES: C(=O)(Cc1ccnc2c1cccc2)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H12F3NO/c19-18(20,21)14-7-5-12(6-8-14)17(23)11-13-9-10-22-16-4-2-1-3-15(13)16/h1-10H,11H2
• InChIKey: OSEATGPRADZRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(quinolin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-Quinolin-4-yl-1-[4-(trifluoromethyl)phenyl]ethanone; 2-Quinolin-4-yl-1-[4-(trifluoromethyl)phenyl]-ethanone

Database IDs

• CAS Number: 51501-31-6
• MDL Number: MFCD04037911
• PubChem SID: 160975543
• PubChem CID: 2782938

CALCULATED PROPERTIES

• Acid pKa: 12.759321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.367515
• LogD (pH = 7.4): 4.400187
• Log P: 4.4007363
• Molar Refractivity: 81.0777 cm^3
• Polarizability: 31.186928 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