2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 47676
• Molecular Formular: C16H15F3N2
• Molecular Mass: 292.2989096
• Monoisotopic Mass: 292.11873315
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1cc(ccc1N1CCc2c(C1)cccc2)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2/c17-16(18,19)13-5-6-15(14(20)9-13)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2
• InChIKey: AHIFAQQLUMZAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-[3,4-Dihydro-2(1H)-isoquinolinyl]-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 175134-94-8
• MDL Number: MFCD00042163
• PubChem SID: 162052439
• PubChem CID: 16769646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8924432
• LogD (pH = 7.4): 3.894547
• Log P: 3.894574
• Molar Refractivity: 79.0829 cm^3
• Polarizability: 27.901257 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false