Back to Search
4-Fluoro-3-(Trifluoromethyl)Benzamide
CAS: 67515-57-5 | C8H5F4NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67515-57-5
Molecular Formula:
C8H5F4NO
Molecular Mass:
207.13 g/mol
Names and Synonyms:
4-Fluoro-3-(Trifluoromethyl)Benzamide
Benzamide, 4-fluoro-3-(trifluoromethyl)-
4-Fluoro-3-(trifluoromethyl)benzamide
2-Fluoro-5-carbamoylbenzotrifluoride
Identifiers:
SMILES:
N=C(O)c1ccc(F)c(C(F)(F)F)c1
InChI:
InChI=1S/C8H5F4NO/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
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 | 207.13 g/mol | CAS Common Chemistry |
| 207.12599999999995 g/mol | RDKit | |
| 207.03072666 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(F)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F4NO/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UUOVPAFAXSKGMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-(trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7278700000000002 | RDKit |
| Molar Refractivity | 40.85950000000001 | RDKit |
