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

• ChemBase ID: 98732
• Molecular Formular: C12H8ClF3N2O
• Molecular Mass: 288.6529296
• Monoisotopic Mass: 288.02772523
• SMILES: n1c(cccc1C(F)(F)F)Oc1c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O/c13-8-6-7(17)4-5-9(8)19-11-3-1-2-10(18-11)12(14,15)16/h1-6H,17H2
• InChIKey: AORPQZYAULKIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3-chloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 3-Chloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• PubChem SID: 162105175
• PubChem CID: 13532659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.887037
• LogD (pH = 7.4): 3.8891091
• Log P: 3.8891356
• Molar Refractivity: 65.5623 cm^3
• Polarizability: 24.02074 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic