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Molecule
6-Fluorotryptophan
CAS: 7730-20-3 · C11H11FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7730-20-3
- Molecular Formula
- C11H11FN2O2
- Molecular Mass
- 222.22 g/mol
Identifiers
CAS Registry Number
7730-20-3
SMILES
NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChI Key
YMEXGEAJNZRQEH-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Names and Synonyms
- 6-Fluorotryptophan Synonym
- Tryptophan, 6-fluoro- Synonym
- Tryptophan, 6-fluoro-, DL- Synonym
- DL-Tryptophan, 6-fluoro- Synonym
- 6-Fluorotryptophan Synonym
- DL-6-Fluorotryptophan Synonym
- DL-6-Fluorotryptophane Synonym
- 6-Fluoro-DL-tryptophan Synonym
- (±)-6-Fluorotryptophan Synonym
- NSC 9364 Synonym
- 2-Amino-3-(6-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=C(F)C=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YMEXGEAJNZRQEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | 6-Fluorotryptophan | 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
