4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase ID: 98750
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: n1c(cccc1C(F)(F)F)Oc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-2-1-3-11(17-10)18-9-6-4-8(16)5-7-9/h1-7H,16H2
• InChIKey: YNPMQPSYJQNRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 2-(4-Aminophenoxy)-6-(trifluoromethyl)pyridine; 4-{[6-(Trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• PubChem SID: 162105177
• PubChem CID: 28875329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2773116
• LogD (pH = 7.4): 3.2849922
• Log P: 3.285091
• Molar Refractivity: 60.7575 cm^3
• Polarizability: 22.024548 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic