2-amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-ol

• ChemBase ID: 814237
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(CN)(O)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: NCC(c1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)7-2-1-5(4-13-7)6(14)3-12/h1-2,4,6,14H,3,12H2
• InChIKey: MVMREPVBWAFDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethanol
• Synonyms: 2-amino-1-(6-(trifluoromethyl)pyridin-3-yl)ethanol

Database IDs

• CAS Number: 1196156-87-2

CALCULATED PROPERTIES

• Acid pKa: 13.840099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4016566
• LogD (pH = 7.4): -1.121119
• Log P: 0.5147057
• Molar Refractivity: 43.9387 cm^3
• Polarizability: 16.516087 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%