2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

• ChemBase ID: 339419
• Molecular Formular: C15H14FNO
• Molecular Mass: 243.2761632
• Monoisotopic Mass: 243.10594229
• SMILES: c1(c2cc(c(cc2)O)F)c2c(CNCC2)ccc1
• Canonical SMILES: Fc1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H14FNO/c16-14-8-10(4-5-15(14)18)12-3-1-2-11-9-17-7-6-13(11)12/h1-5,8,17-18H,6-7,9H2
• InChIKey: IKRDJSJTVRQQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• IUPAC Traditional name: 2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• Synonyms: 2-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.321359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.035551988
• LogD (pH = 7.4): 1.2925649
• Log P: 2.070104
• Molar Refractivity: 69.9491 cm^3
• Polarizability: 27.775806 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.59
• LOG S: -1.6
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1