[6-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine

• ChemBase ID: 282720
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(COc1nc(CN)ccc1)(F)(F)F
• Canonical SMILES: NCc1cccc(n1)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)5-14-7-3-1-2-6(4-12)13-7/h1-3H,4-5,12H2
• InChIKey: FEKKEZOYDREICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine
• IUPAC Traditional name: [6-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine
• Synonyms: [6-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanamine

Database IDs

• MDL Number: MFCD16704204
• PubChem SID: 180668251
• PubChem CID: 62290450

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.825516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3744098
• LogD (pH = 7.4): 0.20237732
• Log P: 1.3546963
• Molar Refractivity: 44.0791 cm^3
• Polarizability: 16.582457 Å^3
• Polar Surface Area: 48.14 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%