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Molecule
5-Fluoro-Dl-Tryptophan
CAS: 154-08-5 · C11H11FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-08-5
- Molecular Formula
- C11H11FN2O2
- Molecular Mass
- 222.22 g/mol
Identifiers
CAS Registry Number
154-08-5
SMILES
NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O
InChI Key
INPQIVHQSQUEAJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Names and Synonyms
- 5-Fluoro-Dl-Tryptophan Systematic Name
- Tryptophan, 5-fluoro- Synonym
- Tryptophan, 5-fluoro-, DL- Synonym
- DL-Tryptophan, 5-fluoro- Synonym
- 5-Fluorotryptophan Synonym
- 5-Fluoro-DL-tryptophan Synonym
- DL-5-Fluorotryptophan Synonym
- NSC 9363 Synonym
- 2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.22 g/mol | CAS Common Chemistry |
| 222.21899999999997 g/mol | RDKit | |
| 222.219 g/mol | RDKit | |
| 223.227 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CC1=CNC=2C=CC(F)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=INPQIVHQSQUEAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C (decomp) | CAS Common Chemistry |
| Name | 5-Fluoro-DL-tryptophan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.11 Ų | RDKit |
| 75.32 Ų | chempirical lib | |
| LogP | 1.2614000000000003 | RDKit |
| 1.2614 | RDKit | |
| Molar Refractivity | 57.57190000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 222.080455812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 222.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11FN2O2.
