[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine

• ChemBase ID: 257604
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: C(COc1ncc(cc1)CN)(F)(F)F
• Canonical SMILES: NCc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)5-14-7-2-1-6(3-12)4-13-7/h1-2,4H,3,5,12H2
• InChIKey: ZZQBFHLZCABDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine
• Synonyms: [6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD06213340
• PubChem SID: 164313514
• PubChem CID: 16789486

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6680694
• LogD (pH = 7.4): -0.47233185
• Log P: 1.2732244
• Molar Refractivity: 44.6013 cm^3
• Polarizability: 16.581738 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%