Back to Search
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 Weight:
335.347 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
7
6
5
4
3
2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 335.347 g/mol | RDKit |
| Exact | Exact Molecular Weight | 335.08029903199997 g/mol | RDKit |
| Heavy | Heavy Atom Count | 22 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 6 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 55.4 Ų | RDKit |
| Physical Properties | LogP | 2.7299000000000007 | RDKit |
| molecular_mass | 335.35 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(OC)C(NC(=O)C1=CC=C(C=C1)C(F)(F)F)CCSC | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=JNLLBMUHOJPZON-NSHDSACASA-N | Legacy Database | |
| cas-name | N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester | Legacy Database | |
| Molar | Molar Refractivity | 77.71320000000003 | RDKit |
