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Molecule
3-(Trifluoromethyl)Benzamide
CAS: 1801-10-1 · C8H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1801-10-1
- Molecular Formula
- C8H6F3NO
- Molecular Mass
- 189.14 g/mol
Identifiers
CAS Registry Number
1801-10-1
SMILES
N=C(O)c1cccc(C(F)(F)F)c1
InChI Key
XBGXGCOLWCMVOI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
Names and Synonyms
- 3-(Trifluoromethyl)Benzamide Synonym
- Benzamide, 3-(trifluoromethyl)- Synonym
- m-Toluamide, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)benzamide Synonym
- α,α,α-Trifluoro-m-toluamide Synonym
- m-Trifluoromethylbenzamide 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 | |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XBGXGCOLWCMVOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5-122.0 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5887700000000002 | RDKit |
| 2.5888 | RDKit | |
| Molar Refractivity | 40.90150000000001 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 189.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO.
