7-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 263565
• Molecular Formular: C10H11F2NO
• Molecular Mass: 199.1972464
• Monoisotopic Mass: 199.08087042
• SMILES: c12cc(OC(F)F)ccc1CCNC2
• Canonical SMILES: FC(Oc1ccc2c(c1)CNCC2)F
• InChI: InChI=1S/C10H11F2NO/c11-10(12)14-9-2-1-7-3-4-13-6-8(7)5-9/h1-2,5,10,13H,3-4,6H2
• InChIKey: CWOOHDQSXLJQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD13196121
• PubChem SID: 164319475
• PubChem CID: 45792375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75594974
• LogD (pH = 7.4): 0.604475
• Log P: 2.3405702
• Molar Refractivity: 49.0877 cm^3
• Polarizability: 18.55686 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%