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

• ChemBase ID: 47678
• Molecular Formular: C16H15F3N2
• Molecular Mass: 292.2989096
• Monoisotopic Mass: 292.11873315
• SMILES: N1(c2c(cc(C(F)(F)F)cc2)N)c2c(CCC1)cccc2
• Canonical SMILES: Nc1cc(ccc1N1CCCc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2/c17-16(18,19)12-7-8-15(13(20)10-12)21-9-3-5-11-4-1-2-6-14(11)21/h1-2,4,6-8,10H,3,5,9,20H2
• InChIKey: GJYVXLZYIUKJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinolin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-[3,4-Dihydro-1(2H)-quinolinyl]-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08699428
• PubChem SID: 162052441
• PubChem CID: 19627030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1698194
• LogD (pH = 7.4): 4.1702223
• Log P: 4.1702275
• Molar Refractivity: 78.0256 cm^3
• Polarizability: 27.901464 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