1-(3,3,3-trifluoropropyl)piperidin-4-one

• ChemBase ID: 248749
• Molecular Formular: C8H12F3NO
• Molecular Mass: 195.1821896
• Monoisotopic Mass: 195.08709867
• SMILES: C(CCN1CCC(=O)CC1)(F)(F)F
• Canonical SMILES: FC(CCN1CCC(=O)CC1)(F)F
• InChI: InChI=1S/C8H12F3NO/c9-8(10,11)3-6-12-4-1-7(13)2-5-12/h1-6H2
• InChIKey: MKXWSKFPCLYBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3,3-trifluoropropyl)piperidin-4-one
• IUPAC Traditional name: 1-(3,3,3-trifluoropropyl)piperidin-4-one
• Synonyms: 1-(3,3,3-trifluoropropyl)piperidin-4-one

Database IDs

• MDL Number: MFCD18262851
• PubChem SID: 164304659
• PubChem CID: 60691077

CALCULATED PROPERTIES

• Acid pKa: 18.000208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7180029
• LogD (pH = 7.4): 1.2207611
• Log P: 1.2330233
• Molar Refractivity: 42.3654 cm^3
• Polarizability: 15.774382 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%