4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]phenol

• ChemBase ID: 54085
• Molecular Formular: C14H13F3N2O
• Molecular Mass: 282.2610296
• Monoisotopic Mass: 282.09799771
• SMILES: c1c(nc(cc1C(F)(F)F)N(C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C14H13F3N2O/c1-19(2)13-8-10(14(15,16)17)7-12(18-13)9-3-5-11(20)6-4-9/h3-8,20H,1-2H3
• InChIKey: POPYJVNGDOPVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]phenol
• IUPAC Traditional name: 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]phenol
• Synonyms: 4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl) -phenol

Database IDs

• MDL Number: MFCD18384854
• PubChem SID: 162058848
• PubChem CID: 56832330

CALCULATED PROPERTIES

• Acid pKa: 9.552367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6564167
• LogD (pH = 7.4): 4.053657
• Log P: 4.0654335
• Molar Refractivity: 71.362 cm^3
• Polarizability: 26.781532 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%