3-chloro-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase ID: 99677
• Molecular Formular: C12H8ClF3N2O
• Molecular Mass: 288.6529296
• Monoisotopic Mass: 288.02772523
• SMILES: n1cccc(c1Oc1c(cc(cc1)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O/c13-9-6-7(17)3-4-10(9)19-11-8(12(14,15)16)2-1-5-18-11/h1-6H,17H2
• InChIKey: DLURNXMGVCGOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3-chloro-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 2-(4-Amino-2-chlorophenoxy)-3-(trifluoromethyl)pyridine; 3-Chloro-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• PubChem SID: 162105325
• PubChem CID: 43363974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.501283
• LogD (pH = 7.4): 3.5032601
• Log P: 3.5032854
• Molar Refractivity: 65.9343 cm^3
• Polarizability: 24.01802 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic