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

• ChemBase ID: 10477
• Molecular Formular: C18H14F3NO
• Molecular Mass: 317.3050696
• Monoisotopic Mass: 317.10274873
• SMILES: c1c(ccc(c1)C(Cc1ccnc2c1cccc2)O)C(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H14F3NO/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/h1-10,17,23H,11H2
• InChIKey: CKXRKWAKMIHZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-(quinolin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-Quinolin-4-yl-1-[4-(trifluoromethyl)phenylethanol; 2-Quinolin-4-yl-1-(4-trifluoromethylphenyl)ethanol

Database IDs

• CAS Number: 493024-38-7
• MDL Number: MFCD03424494
• PubChem SID: 160973784
• PubChem CID: 2778955

CALCULATED PROPERTIES

• Acid pKa: 14.290587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.234922
• LogD (pH = 7.4): 4.313195
• Log P: 4.3143005
• Molar Refractivity: 81.8067 cm^3
• Polarizability: 31.668695 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

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

Product Information

• Purity: 98%