[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine

• ChemBase ID: 256101
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(COc1c(CN)cccn1)(F)(F)F
• Canonical SMILES: NCc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)5-14-7-6(4-12)2-1-3-13-7/h1-3H,4-5,12H2
• InChIKey: KUCFNEZLLQASNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine
• Synonyms: [2-(2,2,2-trifluoroethoxy)pyridin-3-yl]methylamine

Database IDs

• MDL Number: MFCD06212927
• PubChem SID: 164312011
• PubChem CID: 16794552

CALCULATED PROPERTIES

• Molar Refractivity: 44.6013 cm^3
• Polarizability: 16.58188 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.825317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5028291
• LogD (pH = 7.4): 0.029564146
• Log P: 1.2732244

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%