5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

• ChemBase ID: 277084
• Molecular Formular: C14H16F3NO2
• Molecular Mass: 287.2775496
• Monoisotopic Mass: 287.11331342
• SMILES: N1(C(=O)CCC(C1c1ccc(C(F)(F)F)cc1)CO)C
• Canonical SMILES: OCC1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3NO2/c1-18-12(20)7-4-10(8-19)13(18)9-2-5-11(6-3-9)14(15,16)17/h2-3,5-6,10,13,19H,4,7-8H2,1H3
• InChIKey: DYIIYIKGNDYPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
• Synonyms: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

Database IDs

• MDL Number: MFCD19686315
• PubChem SID: 164332994
• PubChem CID: 54594484

CALCULATED PROPERTIES

• Acid pKa: 15.409463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7205746
• LogD (pH = 7.4): 1.720575
• Log P: 1.7205751
• Molar Refractivity: 68.3136 cm^3
• Polarizability: 25.465897 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%