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2,2,2-Trifluoro-1-(1-Piperidinyl)Ethanone
CAS: 340-07-8 | C7H10F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
340-07-8
Molecular Formula:
C7H10F3NO
Molecular Mass:
181.16 g/mol
Names and Synonyms:
2,2,2-Trifluoro-1-(1-Piperidinyl)Ethanone
Ethanone, 2,2,2-trifluoro-1-(1-piperidinyl)-
Piperidine, 1-(trifluoroacetyl)-
2,2,2-Trifluoro-1-(1-piperidinyl)ethanone
1-(Trifluoroacetyl)piperidine
N-(Trifluoroacetyl)piperidine
2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone
2,2,2-Trifluoro-1-(piperidin-1-yl)ethan-1-one
Identifiers:
SMILES:
O=C(N1CCCCC1)C(F)(F)F
InChI:
InChI=1S/C7H10F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-5H2
Key Properties
Boiling Point
90 °C @ Press: 11 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.16 g/mol | CAS Common Chemistry |
| 181.15699999999998 g/mol | RDKit | |
| 181.0714486 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCCCC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H10F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BCJUMGSHTLYECD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1-(1-piperidinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.5612 | RDKit |
| Molar Refractivity | 36.486000000000004 | RDKit |
