1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one

• ChemBase ID: 42325
• Molecular Formular: C11H10ClF3N2O
• Molecular Mass: 278.6581096
• Monoisotopic Mass: 278.04337529
• SMILES: c1(cnc(c(c1)Cl)N1CCC(=O)CC1)C(F)(F)F
• Canonical SMILES: O=C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3N2O/c12-9-5-7(11(13,14)15)6-16-10(9)17-3-1-8(18)2-4-17/h5-6H,1-4H2
• InChIKey: MFRXLIMSOSAADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-tetrahydro-4(1H)-pyridinone; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]tetrahydro-1H-pyridin-4-one; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one; 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]tetrahydro-4(1H)-pyridinone

Database IDs

• CAS Number: 339029-35-5
• MDL Number: MFCD00231641
• PubChem SID: 162047088
• PubChem CID: 2779004

CALCULATED PROPERTIES

• Acid pKa: 18.693186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9196274
• LogD (pH = 7.4): 2.9228895
• Log P: 2.9229312
• Molar Refractivity: 61.8971 cm^3
• Polarizability: 22.363657 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 65 °C; 62-65°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%