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Molecule
N-[4-(Trifluoromethyl)Benzoyl]-L-Methionine Methyl Ester
CAS: 175202-25-2 · C14H16F3NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175202-25-2
- Molecular Formula
- C14H16F3NO3S
- Molecular Mass
- 335.35 g/mol
Identifiers
CAS Registry Number
175202-25-2
SMILES
COC(=O)[C@H](CCSC)NC(=O)c1ccc(C(F)(F)F)cc1
InChI Key
JNLLBMUHOJPZON-NSHDSACASA-N
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
Names and Synonyms
- N-[4-(Trifluoromethyl)Benzoyl]-L-Methionine Methyl Ester Common Name
- L-Methionine, N-[4-(trifluoromethyl)benzoyl]-, methyl ester Synonym
- N-[4-(Trifluoromethyl)benzoyl]-L-methionine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.35 g/mol | CAS Common Chemistry |
| 335.347 g/mol | RDKit | |
| 335.34 g/mol | chempirical lib | |
| 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 |
| 2.7299 | RDKit | |
| Molar Refractivity | 77.71320000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 335.08029903199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 335.35 g/mol. Edit any field — others recompute live.
