5-(3,5-difluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 465866
• Molecular Formular: C16H15F2NO
• Molecular Mass: 275.2932064
• Monoisotopic Mass: 275.11217055
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15F2NO/c1-20-16-14(17)7-11(8-15(16)18)12-4-2-3-10-9-19-6-5-13(10)12/h2-4,7-8,19H,5-6,9H2,1H3
• InChIKey: BAGBHTIMXOPSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(3,5-difluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(3,5-difluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18444026
• LogD (pH = 7.4): 1.3329774
• Log P: 3.346441
• Molar Refractivity: 74.6478 cm^3
• Polarizability: 29.325989 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -2.73
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2