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N-Acetyl-2-Fluorophenylalanine
CAS: 66574-84-3 | C11H12FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66574-84-3
Molecular Formula:
C11H12FNO3
Molecular Mass:
225.22 g/mol
Names and Synonyms:
N-Acetyl-2-Fluorophenylalanine
Phenylalanine, N-acetyl-2-fluoro-
DL-Phenylalanine, N-acetyl-2-fluoro-
N-Acetyl-2-fluorophenylalanine
N-Acetyl-2-fluoro-DL-phenylalanine
NSC 270550
2-Acetamido-3-(2-fluorophenyl)propanoic acid
Identifiers:
SMILES:
CC(O)=NC(Cc1ccccc1F)C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.22 g/mol | CAS Common Chemistry |
| 225.21899999999997 g/mol | RDKit | |
| 225.080121464 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 |
| Molar Refractivity | 57.26560000000001 | RDKit |
