N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide

• ChemBase ID: 54086
• Molecular Formular: C16H16F3N3O
• Molecular Mass: 323.3129496
• Monoisotopic Mass: 323.12454681
• SMILES: c1(cnc(c(c1)c1cc(ccc1)NC(=O)C)N(C)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(cnc1N(C)C)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c1-10(23)21-13-6-4-5-11(7-13)14-8-12(16(17,18)19)9-20-15(14)22(2)3/h4-9H,1-3H3,(H,21,23)
• InChIKey: HULKQXUSDNIXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[2-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]phenyl}acetamide
• Synonyms: N-[3-(2-Dimethylamino-5-trifluoromethyl-pyridin-3-yl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD18384855
• PubChem SID: 162058849
• PubChem CID: 56604786

CALCULATED PROPERTIES

• Acid pKa: 14.183766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1031826
• LogD (pH = 7.4): 3.2191432
• Log P: 3.220859
• Molar Refractivity: 84.6161 cm^3
• Polarizability: 31.059164 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%