5-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 593470
• Molecular Formular: C16H15F2NO
• Molecular Mass: 275.2932064
• Monoisotopic Mass: 275.11217055
• SMILES: c12c(c3ccc(OC(F)F)cc3)cccc1CNCC2
• Canonical SMILES: FC(Oc1ccc(cc1)c1cccc2c1CCNC2)F
• InChI: InChI=1S/C16H15F2NO/c17-16(18)20-13-6-4-11(5-7-13)14-3-1-2-12-10-19-9-8-15(12)14/h1-7,16,19H,8-10H2
• InChIKey: HOWJNEOCORNEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[4-(difluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8243648
• LogD (pH = 7.4): 1.9663475
• Log P: 3.9877956
• Molar Refractivity: 74.2239 cm^3
• Polarizability: 29.390184 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -2.9
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2