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Molecule
4-Trifluoromethylnicotinamide
CAS: 158062-71-6 · C7H5F3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 158062-71-6
- Molecular Formula
- C7H5F3N2O
- Molecular Mass
- 190.12 g/mol
Identifiers
CAS Registry Number
158062-71-6
SMILES
N=C(O)c1cnccc1C(F)(F)F
InChI Key
JUIWZYBJXUPIKF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13)
Names and Synonyms
- 4-Trifluoromethylnicotinamide Synonym
- 3-Pyridinecarboxamide, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-3-pyridinecarboxamide Synonym
- 4-Trifluoromethylnicotinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.12 g/mol | CAS Common Chemistry |
| 190.12399999999994 g/mol | RDKit | |
| 190.124 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=NC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h1-3H,(H2,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JUIWZYBJXUPIKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Trifluoromethylnicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 1.98377 | RDKit |
| 1.9838 | RDKit | |
| Molar Refractivity | 38.69650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 190.03539744 g/mol | RDKit |
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 |
|---|
200 ppm
180
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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 = 190.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3N2O.
