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Molecule
2,2,2-Trifluoro-N-Phenylacetamide
CAS: 404-24-0 · C8H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 404-24-0
- Molecular Formula
- C8H6F3NO
- Molecular Mass
- 189.14 g/mol
Identifiers
CAS Registry Number
404-24-0
SMILES
OC(=Nc1ccccc1)C(F)(F)F
InChI Key
SAPQIENQEZURNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13)
Names and Synonyms
- 2,2,2-Trifluoro-N-Phenylacetamide Systematic Name
- Acetamide, 2,2,2-trifluoro-N-phenyl- Synonym
- Acetanilide, 2,2,2-trifluoro- Synonym
- 2,2,2-Trifluoro-N-phenylacetamide Synonym
- α,α,α-Trifluoroacetanilide Synonym
- 2,2,2-Trifluoroacetanilide Synonym
- N-Phenyltrifluoroacetamide Synonym
- N-Phenyl-2,2,2-trifluoroacetamide Synonym
- NSC 9474 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.14 g/mol | CAS Common Chemistry |
| 189.13599999999994 g/mol | RDKit | |
| 189.136 g/mol | RDKit | |
| Boiling Point | 220-225 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SAPQIENQEZURNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.64 °C (sublm) @ Solvent: Ethanol, 60%, Water, 40% | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-N-phenylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.836900000000001 | RDKit |
| 2.8369 | RDKit | |
| Molar Refractivity | 42.220800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 189.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO.
