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Molecule
4-Fluoro-L-Phenylalanine
CAS: 1132-68-9 · C9H10FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1132-68-9
- Molecular Formula
- C9H10FNO2
- Molecular Mass
- 183.18 g/mol
Identifiers
CAS Registry Number
1132-68-9
SMILES
N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChI Key
XWHHYOYVRVGJJY-QMMMGPOBSA-N
InChI
InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Names and Synonyms
- 4-Fluoro-L-Phenylalanine Systematic Name
- L-Phenylalanine, 4-fluoro- Synonym
- Alanine, 3-(p-fluorophenyl)-, L- Synonym
- 4-Fluoro-L-phenylalanine Synonym
- p-Fluoro-L-phenylalanine Synonym
- L-(p-Fluorophenyl)alanine Synonym
- S-(-)-p-Fluorophenylalanine Synonym
- L-4-Fluorophenylalanine Synonym
- (S)-2-Amino-3-(4-fluorophenyl)propionic acid Synonym
- (S)-4-Fluorophenylalanine Synonym
- (2S)-Amino-3-(4-fluorophenyl)propionic acid Synonym
- (S)-2-Amino-3-(4-fluorophenyl)propanoic acid Synonym
- (2S)-2-Amino-3-(4-fluorophenyl)propanoic acid Synonym
- (2S)-2-Azaniumyl-3-(4-fluorophenyl)propanoate 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)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XWHHYOYVRVGJJY-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 252-255 °C | CAS Common Chemistry |
| Name | 4-Fluoro-L-phenylalanine | 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 | 0.7801 | 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
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
