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

• ChemBase ID: 10521
• Molecular Formular: C18H14F3NO
• Molecular Mass: 317.3050696
• Monoisotopic Mass: 317.10274873
• SMILES: C(Cc1nc2c(cc1)cccc2)(O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(c1cccc(c1)C(F)(F)F)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H14F3NO/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/h1-10,17,23H,11H2
• InChIKey: DGRBZNRHQQJHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 502625-52-7
• MDL Number: MFCD03424492
• PubChem SID: 160973828
• PubChem CID: 2778949

CALCULATED PROPERTIES

• Acid pKa: 14.144629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.301699
• LogD (pH = 7.4): 4.343562
• Log P: 4.344124
• Molar Refractivity: 81.2289 cm^3
• Polarizability: 31.669529 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%