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3,5-Bis(Trifluoromethyl)Benzamide
CAS: 22227-26-5 | C9H5F6NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22227-26-5
Molecular Formula:
C9H5F6NO
Molecular Mass:
257.13 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzamide
Benzamide, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzamide
3,5-Ditrifluoromethylbenzamide
Identifiers:
SMILES:
N=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
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 | 257.13 g/mol | CAS Common Chemistry |
| 257.1329999999999 g/mol | RDKit | |
| 257.0275331 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F6NO/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YNOPIKHMZIOWHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 3.607570000000001 | RDKit |
| Molar Refractivity | 45.9035 | RDKit |
