4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase ID: 42548
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: c1c(cnc(c1)Oc1ccc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2
• InChIKey: LKVNUMLULPTKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 4-{[5-(Trifluoromethyl)-2-pyridinyl]oxy}aniline; 2-(4-Aminophenoxy)-5-(trifluoromethyl)pyridine; 4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• CAS Number: 71422-81-6
• MDL Number: MFCD03001213
• PubChem SID: 162047311
• PubChem CID: 2783085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8867524
• LogD (pH = 7.4): 2.8990812
• Log P: 2.8992407
• Molar Refractivity: 61.1295 cm^3
• Polarizability: 22.021315 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 47 °C; 44-47°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%