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N-[4-(Trifluoromethyl)Benzoyl]-L-Methionine Methyl Ester
CAS: 175202-25-2 | C14H16F3NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175202-25-2
Molecular Formula:
C14H16F3NO3S
Molecular Mass:
335.35 g/mol
Names and Synonyms:
N-[4-(Trifluoromethyl)Benzoyl]-L-Methionine Methyl Ester
L-Methionine, N-[4-(trifluoromethyl)benzoyl]-, methyl ester
N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester
Identifiers:
SMILES:
COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.35 g/mol | CAS Common Chemistry |
| 335.347 g/mol | RDKit | |
| 335.08029903199997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(NC(=O)C1=CC=C(C=C1)C(F)(F)F)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JNLLBMUHOJPZON-NSHDSACASA-N | CAS Common Chemistry |
| Name | N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 2.7299000000000007 | RDKit |
| Molar Refractivity | 77.71320000000003 | RDKit |
