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Molecule
N-Acetyl-2-Fluorophenylalanine
CAS: 66574-84-3 · C11H12FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66574-84-3
- Molecular Formula
- C11H12FNO3
- Molecular Mass
- 225.22 g/mol
Identifiers
CAS Registry Number
66574-84-3
SMILES
CC(O)=NC(Cc1ccccc1F)C(=O)O
InChI Key
ZKZPFAQDTBSPJH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
Names and Synonyms
- N-Acetyl-2-Fluorophenylalanine Synonym
- Phenylalanine, N-acetyl-2-fluoro- Synonym
- DL-Phenylalanine, N-acetyl-2-fluoro- Synonym
- N-Acetyl-2-fluorophenylalanine Synonym
- N-Acetyl-2-fluoro-DL-phenylalanine Synonym
- NSC 270550 Synonym
- 2-Acetamido-3-(2-fluorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.22 g/mol | CAS Common Chemistry |
| 225.21899999999997 g/mol | RDKit | |
| 225.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-4-2-3-5-9(8)12/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZKZPFAQDTBSPJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Acetyl-2-fluorophenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.7978 | RDKit |
| 1.68 | chempirical lib | |
| Molar Refractivity | 57.26560000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 225.080121464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 225.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12FNO3.
