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Molecule
3-Chloro-2-Fluoro-6-(Trifluoromethyl)Benzamide
CAS: 186517-42-0 · C8H4ClF4NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186517-42-0
- Molecular Formula
- C8H4ClF4NO
- Molecular Mass
- 241.57 g/mol
Identifiers
CAS Registry Number
186517-42-0
SMILES
N=C(O)c1c(C(F)(F)F)ccc(Cl)c1F
InChI Key
OQHHVMDGJULHEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF4NO/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H2,14,15)
Names and Synonyms
- 3-Chloro-2-Fluoro-6-(Trifluoromethyl)Benzamide Systematic Name
- Benzamide, 3-chloro-2-fluoro-6-(trifluoromethyl)- Synonym
- 3-Chloro-2-fluoro-6-(trifluoromethyl)benzamide Synonym
- 3-Chloro-2-fluoro-6-trifluoromethylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.57 g/mol | CAS Common Chemistry |
| 241.571 g/mol | RDKit | |
| 241.568 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=C(F)C(Cl)=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF4NO/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H2,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OQHHVMDGJULHEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2-fluoro-6-(trifluoromethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.3812699999999998 | RDKit |
| 3.3813 | RDKit | |
| Molar Refractivity | 45.8695 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 240.991754308 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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20
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 = 241.57 g/mol. Edit any field — others recompute live.
