2,2,2-trifluoro-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 141154
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C1CCN(CC1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-5H2
• InChIKey: BCJUMGSHTLYECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-1-yl)ethanone
• Synonyms: 2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone; 1-Trifluoroacetyl piperidine; N-Trifluoroacetyl Piperidine; 1-三氟乙酰基哌啶

Database IDs

• CAS Number: 340-07-8
• MDL Number: MFCD00466213
• PubChem SID: 162235389; 24885744
• PubChem CID: 5181830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3997586
• LogD (pH = 7.4): 1.3997586
• Log P: 1.3997586
• Molar Refractivity: 37.4115 cm^3
• Polarizability: 13.665692 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether
• Apperance: Light Yellow Oil
• Flash Point: 168.8 °F; 76 °C
• Density: 1.226 g/mL at 25 °C
• Refractive Index: n20/D 1.4171

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50
• Safety Statements: 45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319-H400
• GHS Precautionary statements: P264-P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10F3NO

DETAILS

Sigma Aldrich - 683035

Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of:
• Photoreactive probes that differentiate the binding sites of noncompetitive GABA receptor antagonists1
• Photoactive a-mannosides and mannosyl peptides2
• Inactivators of human cytochrome P450 2B63
• Photoaffinity labeled fusidic acid analogues4
• Hydroxyamides as anticonvulsants5
• ET-18-OCH3 with antiproliferative properties6