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1-(3-Fluorobenzyl)Piperazine
CAS: 55513-19-4 | C11H15FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55513-19-4
Molecular Formula:
C11H15FN2
Molecular Mass:
194.25 g/mol
Names and Synonyms:
1-(3-Fluorobenzyl)Piperazine
Piperazine, 1-[(3-fluorophenyl)methyl]-
1-[(3-Fluorophenyl)methyl]piperazine
1-(3-Fluorobenzyl)piperazine
Identifiers:
SMILES:
Fc1cccc(CN2CCNCC2)c1
InChI:
InChI=1S/C11H15FN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
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 | 194.25 g/mol | CAS Common Chemistry |
| 194.253 g/mol | RDKit | |
| 194.1219267 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(=C1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15FN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITHBJSRWFNLKIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Fluorobenzyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.2308999999999999 | RDKit |
| Molar Refractivity | 54.54670000000003 | RDKit |
