2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 260516
• Molecular Formular: C8H11ClF3NO
• Molecular Mass: 229.6272496
• Monoisotopic Mass: 229.04812632
• SMILES: C(C1CN(C(=O)CCl)CCC1)(F)(F)F
• Canonical SMILES: ClCC(=O)N1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C8H11ClF3NO/c9-4-7(14)13-3-1-2-6(5-13)8(10,11)12/h6H,1-5H2
• InChIKey: FUQMJOAWCZVPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD12762202
• PubChem SID: 164316426
• PubChem CID: 54592447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5148551
• LogD (pH = 7.4): 1.5148551
• Log P: 1.5148551
• Molar Refractivity: 46.407 cm^3
• Polarizability: 17.40485 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.522

Product Information

• Purity: 95%