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

• ChemBase ID: 20322
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: c1(C(F)(F)F)c(ccc(c1)Oc1cnccc1)N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)Oc1cccnc1
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)18-9-2-1-5-17-7-9/h1-7H,16H2
• InChIKey: NRILUJJERVRRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(pyridin-3-yloxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(3-Pyridinyloxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688531
• PubChem SID: 160983629
• PubChem CID: 26189983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2571647
• LogD (pH = 7.4): 2.304142
• Log P: 2.304783
• Molar Refractivity: 60.816 cm^3
• Polarizability: 22.01872 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