{2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl}(methyl)amine

• ChemBase ID: 261570
• Molecular Formular: C11H14F3NO2
• Molecular Mass: 249.2295696
• Monoisotopic Mass: 249.09766335
• SMILES: C(c1ccc(OCC(O)CNC)cc1)(F)(F)F
• Canonical SMILES: CNCC(COc1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C11H14F3NO2/c1-15-6-9(16)7-17-10-4-2-8(3-5-10)11(12,13)14/h2-5,9,15-16H,6-7H2,1H3
• InChIKey: QOFDCMFILIISMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl}(methyl)amine
• IUPAC Traditional name: {2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl}(methyl)amine
• Synonyms: {2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl}(methyl)amine

Database IDs

• MDL Number: MFCD10693596
• PubChem SID: 164317480
• PubChem CID: 43150604

CALCULATED PROPERTIES

• Acid pKa: 14.088859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4732045
• LogD (pH = 7.4): -0.37271807
• Log P: 1.6986847
• Molar Refractivity: 57.1818 cm^3
• Polarizability: 21.674805 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%