2-(pyridin-3-yloxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19783
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: C(c1cc(c(Oc2cnccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1cccnc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)8-3-4-11(10(16)6-8)18-9-2-1-5-17-7-9/h1-7H,16H2
• InChIKey: XVWQHNIKYLODPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(pyridin-3-yloxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Pyridinyloxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688530
• PubChem SID: 160983090
• PubChem CID: 26189415

CALCULATED PROPERTIES

• Acid pKa: 19.821135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2580886
• LogD (pH = 7.4): 2.304155
• Log P: 2.304783
• Molar Refractivity: 60.816 cm^3
• Polarizability: 22.019697 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false