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

• ChemBase ID: 47802
• Molecular Formular: C16H15F3N2
• Molecular Mass: 292.2989096
• Monoisotopic Mass: 292.11873315
• SMILES: c1(C(F)(F)F)c(N2Cc3c(CC2)cccc3)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15F3N2/c17-16(18,19)14-9-13(20)5-6-15(14)21-8-7-11-3-1-2-4-12(11)10-21/h1-6,9H,7-8,10,20H2
• InChIKey: KORPLZHXGJMWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914348-87-1
• MDL Number: MFCD04117869
• PubChem SID: 162052565
• PubChem CID: 45036828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.794502
• LogD (pH = 7.4): 3.8931572
• Log P: 3.894574
• Molar Refractivity: 79.0829 cm^3
• Polarizability: 27.900623 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

Product Information

• Purity: 95+%