2-{[5-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol

• ChemBase ID: 256039
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(c1cnc(NCCO)cc1)(F)(F)F
• Canonical SMILES: OCCNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)6-1-2-7(13-5-6)12-3-4-14/h1-2,5,14H,3-4H2,(H,12,13)
• InChIKey: OAKBSTWYSVHIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)pyridin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(trifluoromethyl)pyridin-2-yl]amino}ethanol
• Synonyms: 2-{[5-(trifluoromethyl)-2-pyridinyl]amino}ethanol; 2-{[5-(trifluoromethyl)pyridin-2-yl]amino}ethanol

Database IDs

• CAS Number: 874630-03-2
• MDL Number: MFCD07359872
• PubChem SID: 164311949
• PubChem CID: 2986104

CALCULATED PROPERTIES

• Acid pKa: 15.585776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75060976
• LogD (pH = 7.4): 1.0059749
• Log P: 1.0105555
• Molar Refractivity: 46.6744 cm^3
• Polarizability: 16.184465 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%