Back to Search
Molecule
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
Identifiers
CAS Registry Number
67515-57-5
SMILES
N=C(O)c1ccc(F)c(C(F)(F)F)c1
InChI Key
UUOVPAFAXSKGMP-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F4NO/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
Names and Synonyms
- 4-Fluoro-3-(Trifluoromethyl)Benzamide Synonym
- Benzamide, 4-fluoro-3-(trifluoromethyl)- Synonym
- 4-Fluoro-3-(trifluoromethyl)benzamide Synonym
- 2-Fluoro-5-carbamoylbenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.13 g/mol | CAS Common Chemistry |
| 207.12599999999995 g/mol | RDKit | |
| 207.126 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 |
| 2.7279 | RDKit | |
| Molar Refractivity | 40.85950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 207.03072666 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F4NO.
