2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol

• ChemBase ID: 93722
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: n1ccc(c2cc(ccc12)C(F)(F)F)NCCO
• Canonical SMILES: OCCNc1ccnc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)8-1-2-10-9(7-8)11(3-4-16-10)17-5-6-18/h1-4,7,18H,5-6H2,(H,16,17)
• InChIKey: LHOBLSYHNTWLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(trifluoromethyl)quinolin-4-yl]amino}ethanol
• Synonyms: 2-{[6-(Trifluoromethyl)quinolin-4-yl]amino}ethan-1-ol; 4-[(2-Hydroxyethyl)amino]-6-(trifluoromethyl)quinoline

Database IDs

• PubChem SID: 162104925
• PubChem CID: 45933599

CALCULATED PROPERTIES

• Acid pKa: 15.588382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47555152
• LogD (pH = 7.4): 1.1457037
• Log P: 1.7914251
• Molar Refractivity: 62.4391 cm^3
• Polarizability: 23.403563 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive