1-[4-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97124
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: n1cc(c(cc1)N(C)C)C(=O)C(F)(F)F
• Canonical SMILES: CN(c1ccncc1C(=O)C(F)(F)F)C
• InChI: InChI=1S/C9H9F3N2O/c1-14(2)7-3-4-13-5-6(7)8(15)9(10,11)12/h3-5H,1-2H3
• InChIKey: UKVCDCYVFCNNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethanone
• Synonyms: 4-(Dimethylamino)-3-(trifluoroacetyl)pyridine; 1-[4-(Dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one; 1-(4-(DiMethylaMino)pyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 230305-72-3
• MDL Number: MFCD09904820
• PubChem SID: 162083740
• PubChem CID: 10608834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6313221
• LogD (pH = 7.4): 1.3565166
• Log P: 1.5535934
• Molar Refractivity: 49.7427 cm^3
• Polarizability: 17.43909 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%