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N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxiranecarboxamide
CAS: 90357-51-0 | C12H9F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90357-51-0
Molecular Formula:
C12H9F3N2O2
Molecular Mass:
270.21 g/mol
Names and Synonyms:
N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxiranecarboxamide
2-Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-, (±)-
Oxiranecarboxamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-
N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide
2-Methyloxirane-2-carboxylic acid N-(4-cyano-3-trifluoromethylphenyl)amide
Identifiers:
SMILES:
CC1(C(O)=Nc2ccc(C#N)c(C(F)(F)F)c2)CO1
InChI:
InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)
Key Properties
Melting Point
151-152 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.21 g/mol | CAS Common Chemistry |
| 270.061612188 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C2(OC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UQUQTWDUTIAAAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C | CAS Common Chemistry |
| Name | N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxiranecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.91 Ų | RDKit |
| LogP | 2.9539800000000005 | RDKit |
| Molar Refractivity | 60.23980000000002 | RDKit |
