[2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methanamine

• ChemBase ID: 257731
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(COc1nccc(c1)CN)(F)(F)F
• Canonical SMILES: NCc1ccnc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)5-14-7-3-6(4-12)1-2-13-7/h1-3H,4-5,12H2
• InChIKey: MASUAGXDVXJRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methanamine
• Synonyms: [2-(2,2,2-trifluoroethoxy)pyridin-4-yl]methylamine

Database IDs

• MDL Number: MFCD09739720
• PubChem SID: 164313641
• PubChem CID: 16792913

CALCULATED PROPERTIES

• Acid pKa: 19.825516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6745291
• LogD (pH = 7.4): -0.50493693
• Log P: 1.2732244
• Molar Refractivity: 44.6013 cm^3
• Polarizability: 16.58152 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%