6-(trifluoromethoxy)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 256311
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: C(Oc1cc2c(cc1)CNCC2)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1ccc2c(c1)CCNC2)(F)F.Cl
• InChI: InChI=1S/C10H10F3NO.ClH/c11-10(12,13)15-9-2-1-8-6-14-4-3-7(8)5-9;/h1-2,5,14H,3-4,6H2;1H
• InChIKey: LBWCHBSGCYRZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-(trifluoromethoxy)-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD10686948
• PubChem SID: 164312221
• PubChem CID: 18414344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.109332114
• LogD (pH = 7.4): 1.2125694
• Log P: 3.0025947
• Molar Refractivity: 45.6859 cm^3
• Polarizability: 18.4133 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%