2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one

• ChemBase ID: 96283
• Molecular Formular: C8H11ClF3NO
• Molecular Mass: 229.6272496
• Monoisotopic Mass: 229.04812632
• SMILES: N1(C(=O)C(C(F)(F)F)Cl)CCCCC1
• Canonical SMILES: ClC(C(F)(F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C8H11ClF3NO/c9-6(8(10,11)12)7(14)13-4-2-1-3-5-13/h6H,1-5H2
• InChIKey: NWQXWYSHSAXLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-3,3,3-trifluoro-1-(piperidin-1-yl)propan-1-one
• Synonyms: 2-chloro-3,3,3-trifluoro-1-piperidino-1-propanone

Database IDs

• MDL Number: MFCD00526206
• PubChem SID: 162082932
• PubChem CID: 2781253

CALCULATED PROPERTIES

• Acid pKa: 7.9789877
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9703885
• LogD (pH = 7.4): 1.8703033
• Log P: 1.9718263
• Molar Refractivity: 46.3499 cm^3
• Polarizability: 17.408644 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true