3-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde

• ChemBase ID: 54084
• Molecular Formular: C15H13F3N2O
• Molecular Mass: 294.2717296
• Monoisotopic Mass: 294.09799771
• SMILES: c1c(nc(cc1C(F)(F)F)N(C)C)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1nc(cc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H13F3N2O/c1-20(2)14-8-12(15(16,17)18)7-13(19-14)11-5-3-4-10(6-11)9-21/h3-9H,1-2H3
• InChIKey: QMZHNNFJQYTASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• IUPAC Traditional name: 3-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzaldehyde
• Synonyms: 3-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl) -benzaldehyde

Database IDs

• MDL Number: MFCD18384853
• PubChem SID: 162058847
• PubChem CID: 56832329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7667422
• LogD (pH = 7.4): 4.075653
• Log P: 4.0815015
• Molar Refractivity: 75.9651 cm^3
• Polarizability: 28.067495 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%