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

• ChemBase ID: 274624
• Molecular Formular: C12H10ClF3N2O
• Molecular Mass: 290.6688096
• Monoisotopic Mass: 290.04337529
• SMILES: C(c1nc(Oc2ccc(N)cc2)ccc1)(F)(F)F.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H9F3N2O.ClH/c13-12(14,15)10-2-1-3-11(17-10)18-9-6-4-8(16)5-7-9;/h1-7H,16H2;1H
• InChIKey: FGQHUCAYORZCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838914
• PubChem SID: 164330534
• PubChem CID: 54593286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2773116
• LogD (pH = 7.4): 3.2849922
• Log P: 3.285091
• Molar Refractivity: 60.7575 cm^3
• Polarizability: 22.024548 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.546

Product Information

• Purity: 95%