3,5-dichloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase ID: 98751
• Molecular Formular: C12H7Cl2F3N2O
• Molecular Mass: 323.0979896
• Monoisotopic Mass: 321.98875287
• SMILES: n1c(cccc1C(F)(F)F)Oc1c(cc(cc1Cl)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)Oc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H7Cl2F3N2O/c13-7-4-6(18)5-8(14)11(7)20-10-3-1-2-9(19-10)12(15,16)17/h1-5H,18H2
• InChIKey: CWQXGJBKVFMXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3,5-dichloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 2-(4-Amino-2,6-dichlorophenoxy)-6-(trifluoromethyl)pyridine; 3,5-Dichloro-4-{[6-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• PubChem SID: 162105297
• PubChem CID: 45933708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4925723
• LogD (pH = 7.4): 4.4931726
• Log P: 4.4931803
• Molar Refractivity: 70.3671 cm^3
• Polarizability: 26.029886 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic