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

• ChemBase ID: 93712
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: n1c(cc(c2ccccc12)NCCO)C(F)(F)F
• Canonical SMILES: OCCNc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)11-7-10(16-5-6-18)8-3-1-2-4-9(8)17-11/h1-4,7,18H,5-6H2,(H,16,17)
• InChIKey: IXFWRUSBJSUMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104893
• PubChem CID: 45933592

CALCULATED PROPERTIES

• Acid pKa: 15.588382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.129472
• LogD (pH = 7.4): 2.1766386
• Log P: 2.1772754
• Molar Refractivity: 62.0671 cm^3
• Polarizability: 23.407938 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive