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

• ChemBase ID: 99663
• Molecular Formular: C12H8ClF3N2O
• Molecular Mass: 288.6529296
• Monoisotopic Mass: 288.02772523
• SMILES: n1c(ccc(c1)C(F)(F)F)Oc1c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O/c13-9-5-8(17)2-3-10(9)19-11-4-1-7(6-18-11)12(14,15)16/h1-6H,17H2
• InChIKey: HHVIOWBCIZNCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3-chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 2-(4-Amino-2-chlorophenoxy)-5-(trifluoromethyl)pyridine; 4-Amino-2-chlorophenyl 5-(trifluoromethyl)pyridin-2-yl ether; 3-Chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• CAS Number: 72045-93-3
• MDL Number: MFCD08056643
• PubChem SID: 162085925
• PubChem CID: 13019604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.500371
• LogD (pH = 7.4): 3.5032485
• Log P: 3.5032854
• Molar Refractivity: 65.9343 cm^3
• Polarizability: 24.01755 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant