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

• ChemBase ID: 293392
• Molecular Formular: C10H10F3N
• Molecular Mass: 201.1883096
• Monoisotopic Mass: 201.07653399
• SMILES: FC(c1cc2c(cc1)CCNC2)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C10H10F3N/c11-10(12,13)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2
• InChIKey: NGQHLYGRTFVUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199678-32-5
• MDL Number: MFCD08059296
• PubChem SID: 180678923
• PubChem CID: 10375551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6537659
• LogD (pH = 7.4): 0.6908223
• Log P: 2.4493315
• Molar Refractivity: 48.5893 cm^3
• Polarizability: 17.637741 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%