2-chloro-2,2-difluoro-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 42394
• Molecular Formular: C7H10ClF2NO2
• Molecular Mass: 213.6096064
• Monoisotopic Mass: 213.03681269
• SMILES: C(=O)(C(F)(F)Cl)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)C(Cl)(F)F
• InChI: InChI=1S/C7H10ClF2NO2/c8-7(9,10)6(13)11-3-1-5(12)2-4-11/h5,12H,1-4H2
• InChIKey: JFEUMTDKMNZFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoro-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-2,2-difluoro-1-(4-hydroxypiperidin-1-yl)ethanone
• Synonyms: 2-Chloro-2,2-difluoro-1-(4-hydroxypiperidino)-1-ethanone

Database IDs

• CAS Number: 478258-79-6
• MDL Number: MFCD02082432
• PubChem SID: 162047157
• PubChem CID: 2783077

CALCULATED PROPERTIES

• Acid pKa: 15.177578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07413863
• LogD (pH = 7.4): 0.07413863
• Log P: 0.07413863
• Molar Refractivity: 43.8286 cm^3
• Polarizability: 16.439846 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117 °C @ 1mm Hg; 117°C/1mm

Safety Information

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

Product Information

• Purity: >95%