6-(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 6625
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: c1nc2c(c(c1)N)cc(cc2)C(F)(F)F
• Canonical SMILES: Nc1ccnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)6-1-2-9-7(5-6)8(14)3-4-15-9/h1-5H,(H2,14,15)
• InChIKey: WAABMTXRJDIATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: 6-(trifluoromethyl)quinolin-4-amine
• Synonyms: 4-Amino-6-(trifluoromethyl)quinoline; 6-(trifluoromethyl)-4-quinolinamine

Database IDs

• CAS Number: 247113-89-9
• MDL Number: MFCD00278781
• PubChem SID: 160969932
• PubChem CID: 2735958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8573465
• LogD (pH = 7.4): 1.4489348
• Log P: 2.179823
• Molar Refractivity: 50.6534 cm^3
• Polarizability: 19.079645 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%