1-[6-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 284753
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: C(C(=O)c1cnc(N(C)C)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C9H9F3N2O/c1-14(2)7-4-3-6(5-13-7)8(15)9(10,11)12/h3-5H,1-2H3
• InChIKey: IILUSABCXQDYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[6-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethanone
• Synonyms: 1-[6-(dimethylamino)pyridin-3-yl]-2,2,2-trifluoroethan-1-one; 1-(6-(DiMethylaMino)pyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 230305-78-9
• MDL Number: MFCD13173370
• PubChem SID: 180670284
• PubChem CID: 10751273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.078406
• LogD (pH = 7.4): 2.1470954
• Log P: 2.148051
• Molar Refractivity: 50.0562 cm^3
• Polarizability: 17.441376 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

Product Information

• Purity: 95%; 97%