4-(pyridin-3-yloxy)-3-(trifluoromethyl)aniline dihydrochloride

• ChemBase ID: 20243
• Molecular Formular: C12H11Cl2F3N2O
• Molecular Mass: 327.1297496
• Monoisotopic Mass: 326.020053
• SMILES: c1(C(F)(F)F)c(Oc2cnccc2)ccc(c1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H9F3N2O.2ClH/c13-12(14,15)10-6-8(16)3-4-11(10)18-9-2-1-5-17-7-9;;/h1-7H,16H2;2*1H
• InChIKey: LTAFWYNCKDYVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yloxy)-3-(trifluoromethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(pyridin-3-yloxy)-3-(trifluoromethyl)aniline dihydrochloride
• Synonyms: 4-(3-Pyridinyloxy)-3-(trifluoromethyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD09475413
• PubChem SID: 160983550
• PubChem CID: 45075276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2550323
• LogD (pH = 7.4): 2.3041158
• Log P: 2.304783
• Molar Refractivity: 60.816 cm^3
• Polarizability: 22.018494 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false