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Molecule
3-Fluorophenylalanine
CAS: 2629-54-1 · C9H10FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2629-54-1
- Molecular Formula
- C9H10FNO2
- Molecular Mass
- 183.18 g/mol
Identifiers
CAS Registry Number
2629-54-1
SMILES
NC(Cc1cccc(F)c1)C(=O)O
InChI Key
VWHRYODZTDMVSS-UHFFFAOYSA-N
InChI
InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
Names and Synonyms
- 3-Fluorophenylalanine Synonym
- Phenylalanine, 3-fluoro- Synonym
- Alanine, 3-(m-fluorophenyl)- Synonym
- 3-Fluorophenylalanine Synonym
- m-Fluorophenylalanine Synonym
- DL-3-(m-Fluorophenyl)alanine Synonym
- DL-m-Fluorophenylalanine Synonym
- Ba 2747 Synonym
- DL-3-Fluorophenylalanine Synonym
- 3-Fluoro-DL-phenylalanine Synonym
- (±)-3-Fluorophenylalanine Synonym
- 3-(3-Fluorophenyl)-DL-alanine Synonym
- m-Fluoro-DL-phenylalanine Synonym
- NSC 208960 Synonym
- NSC 41871 Synonym
- 2-Amino-3-(3-fluorophenyl)propionic acid Synonym
- 2-Amino-3-(3-fluorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.18 g/mol | CAS Common Chemistry |
| 183.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VWHRYODZTDMVSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorophenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.7801000000000002 | RDKit |
| 0.7801 | RDKit | |
| Molar Refractivity | 45.71520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.06955678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10FNO2.
