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

• ChemBase ID: 54082
• Molecular Formular: C16H15F3N2O2
• Molecular Mass: 324.2977096
• Monoisotopic Mass: 324.10856239
• SMILES: c1c(nc(cc1C(F)(F)F)c1ccc(cc1)C(=O)OC)N(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H15F3N2O2/c1-21(2)14-9-12(16(17,18)19)8-13(20-14)10-4-6-11(7-5-10)15(22)23-3/h4-9H,1-3H3
• InChIKey: YPGUXJUKKJBTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[6-(dimethylamino)-4-(trifluoromethyl)pyridin-2-yl]benzoate
• Synonyms: 4-(6-Dimethylamino-4-trifluoromethyl-pyridin-2-yl) -benzoic acid methyl ester

Database IDs

• MDL Number: MFCD18384852
• PubChem SID: 162058845
• PubChem CID: 56604588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1182117
• LogD (pH = 7.4): 4.3681083
• Log P: 4.372476
• Molar Refractivity: 81.4064 cm^3
• Polarizability: 30.628431 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%