Back to Search
(Βs)-Β-Amino-3-Fluorobenzenebutanoic Acid
CAS: 270596-50-4 | C10H12FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270596-50-4
Molecular Formula:
C10H12FNO2
Molecular Mass:
197.21 g/mol
Names and Synonyms:
(Βs)-Β-Amino-3-Fluorobenzenebutanoic Acid
Benzenebutanoic acid, β-amino-3-fluoro-, (βS)-
(βS)-β-Amino-3-fluorobenzenebutanoic acid
Identifiers:
SMILES:
N[C@H](CC(=O)O)Cc1cccc(F)c1
InChI:
InChI=1S/C10H12FNO2/c11-8-3-1-2-7(4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
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 | 197.21 g/mol | CAS Common Chemistry |
| 197.20899999999997 g/mol | RDKit | |
| 197.085206844 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12FNO2/c11-8-3-1-2-7(4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVEHSQZQGJXLEV-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (βS)-β-Amino-3-fluorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.1701999999999995 | RDKit |
| Molar Refractivity | 50.332200000000014 | RDKit |
