2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 547391
• Molecular Formular: C18H15F4NO3
• Molecular Mass: 369.3102128
• Monoisotopic Mass: 369.09880623
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CC(O)c2c(C1)cccc2)(F)F)F
• InChI: InChI=1S/C18H15F4NO3/c19-17(20)18(21,22)26-15-8-4-3-7-13(15)16(25)23-9-11-5-1-2-6-12(11)14(24)10-23/h1-8,14,17,24H,9-10H2
• InChIKey: AHFZAJDKZQWPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.23

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.034031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.273407
• LogD (pH = 7.4): 3.2734067
• Log P: 3.273407
• Molar Refractivity: 85.6482 cm^3
• Polarizability: 31.661612 Å^3
• Polar Surface Area: 49.77 Å^2