2-propyl-8-(trifluoromethyl)quinolin-4-ol

• ChemBase ID: 807594
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: c1c(c2c(cc1)c(cc(n2)CCC)O)C(F)(F)F
• Canonical SMILES: CCCc1cc(O)c2c(n1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO/c1-2-4-8-7-11(18)9-5-3-6-10(12(9)17-8)13(14,15)16/h3,5-7H,2,4H2,1H3,(H,17,18)
• InChIKey: OCOXUZDVSLKEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-8-(trifluoromethyl)quinolin-4-ol
• IUPAC Traditional name: 2-propyl-8-(trifluoromethyl)quinolin-4-ol
• Synonyms: 4-HYDROXY-2-PROPYL-8-TRIFLUOROMETHYLQUINOLINE

Database IDs

• CAS Number: 948291-55-2

CALCULATED PROPERTIES

• Acid pKa: 10.567167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9815137
• LogD (pH = 7.4): 3.9813662
• Log P: 3.9816582
• Molar Refractivity: 61.7533 cm^3
• Polarizability: 23.979507 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%