2-(3,3,4,4-tetrafluorobutyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 640123
• Molecular Formular: C13H15F4NO
• Molecular Mass: 277.2579128
• Monoisotopic Mass: 277.10897699
• SMILES: C(CCN1Cc2c(C(C1)O)cccc2)(C(F)F)(F)F
• Canonical SMILES: FC(C(CCN1CC(O)c2c(C1)cccc2)(F)F)F
• InChI: InChI=1S/C13H15F4NO/c14-12(15)13(16,17)5-6-18-7-9-3-1-2-4-10(9)11(19)8-18/h1-4,11-12,19H,5-8H2
• InChIKey: QBEINJXYXMGVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,4,4-tetrafluorobutyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(3,3,4,4-tetrafluorobutyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(3,3,4,4-tetrafluorobutyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62867904
• LogD (pH = 7.4): 2.1973436
• Log P: 2.4728165
• Molar Refractivity: 62.798 cm^3
• Polarizability: 23.699507 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.0
• LOG S: -2.07
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4