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Molecule
2-Methyl-1-[4-(Trifluoromethoxy)Phenyl]-1-Propanone
CAS: 56425-84-4 · C11H11F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56425-84-4
- Molecular Formula
- C11H11F3O2
- Molecular Mass
- 232.20 g/mol
Identifiers
CAS Registry Number
56425-84-4
SMILES
CC(C)C(=O)c1ccc(OC(F)(F)F)cc1
InChI Key
LRLLMOWTLDDQIW-UHFFFAOYSA-N
InChI
InChI=1S/C11H11F3O2/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-7H,1-2H3
Names and Synonyms
- 2-Methyl-1-[4-(Trifluoromethoxy)Phenyl]-1-Propanone Synonym
- 1-Propanone, 2-methyl-1-[4-(trifluoromethoxy)phenyl]- Synonym
- 2-Methyl-1-[4-(trifluoromethoxy)phenyl]-1-propanone Synonym
- Isopropyl p-trifluoromethoxyphenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.20 g/mol | CAS Common Chemistry |
| 232.20099999999994 g/mol | RDKit | |
| 232.201 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC(F)(F)F)C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11F3O2/c1-7(2)10(15)8-3-5-9(6-4-8)16-11(12,13)14/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRLLMOWTLDDQIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1-[4-(trifluoromethoxy)phenyl]-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4239000000000024 | RDKit |
| 3.4239 | RDKit | |
| 3.21 | chempirical lib | |
| Molar Refractivity | 52.29350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 232.071114252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 232.20 g/mol. Edit any field — others recompute live.
