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Molecule
2,2,2-Trifluoro-1-(1-Piperidinyl)Ethanone
CAS: 340-07-8 · C7H10F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 340-07-8
- Molecular Formula
- C7H10F3NO
- Molecular Mass
- 181.16 g/mol
Identifiers
CAS Registry Number
340-07-8
SMILES
O=C(N1CCCCC1)C(F)(F)F
InChI Key
BCJUMGSHTLYECD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10F3NO/c8-7(9,10)6(12)11-4-2-1-3-5-11/h1-5H2
Names and Synonyms
- 2,2,2-Trifluoro-1-(1-Piperidinyl)Ethanone Synonym
- Ethanone, 2,2,2-trifluoro-1-(1-piperidinyl)- Synonym
- Piperidine, 1-(trifluoroacetyl)- Synonym
- 2,2,2-Trifluoro-1-(1-piperidinyl)ethanone Synonym
- 1-(Trifluoroacetyl)piperidine Synonym
- N-(Trifluoroacetyl)piperidine Synonym
- 2,2,2-Trifluoro-1-(piperidin-1-yl)ethanone Synonym
- 2,2,2-Trifluoro-1-(piperidin-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.16 g/mol | CAS Common Chemistry |
| 181.15699999999998 g/mol | RDKit | |
| 181.157 g/mol | RDKit | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.5612 | RDKit |
| Molar Refractivity | 36.486000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.0714486 g/mol | RDKit |
| Boiling Point | 90 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 181.16 g/mol. Edit any field — others recompute live.
