1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one

• ChemBase ID: 44346
• Molecular Formular: C10H10F3N3O
• Molecular Mass: 245.2011096
• Monoisotopic Mass: 245.07759662
• SMILES: c1nc(nc(c1)C(F)(F)F)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4H,2-3,5-6H2
• InChIKey: LRQIUBQSDLJYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one
• Synonyms: 1-[4-(Trifluoromethyl)-2-pyrimidinyl]tetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 937604-44-9
• MDL Number: MFCD09027162
• PubChem SID: 162049109
• PubChem CID: 18526298

CALCULATED PROPERTIES

• Acid pKa: 18.926785
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0827646
• LogD (pH = 7.4): 2.0832217
• Log P: 2.0832274
• Molar Refractivity: 55.174 cm^3
• Polarizability: 19.574507 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%