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

• ChemBase ID: 274479
• Molecular Formular: C12H8F4N2O
• Molecular Mass: 272.1983328
• Monoisotopic Mass: 272.05727577
• SMILES: C(c1cnc(Oc2c(cc(N)cc2)F)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H8F4N2O/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: OCNQNARPBGMJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: 3-fluoro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: 3-fluoro-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• MDL Number: MFCD12450702
• PubChem SID: 164330389
• PubChem CID: 43259383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0403419
• LogD (pH = 7.4): 3.0419223
• Log P: 3.0419426
• Molar Refractivity: 61.3459 cm^3
• Polarizability: 21.8707 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%