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1-(3-Fluorophenyl)Piperazine
CAS: 3801-89-6 | C10H13FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3801-89-6
Molecular Formula:
C10H13FN2
Molecular Mass:
180.23 g/mol
Names and Synonyms:
1-(3-Fluorophenyl)Piperazine
Piperazine, 1-(3-fluorophenyl)-
Piperazine, 1-(m-fluorophenyl)-
1-(3-Fluorophenyl)piperazine
N-(3-Fluorophenyl)piperazine
1-(m-Fluorophenyl)piperazine
4-(3-Fluorophenyl)piperazine
Identifiers:
SMILES:
Fc1cccc(N2CCNCC2)c1
InChI:
InChI=1S/C10H13FN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
Key Properties
Boiling Point
145-155 °C @ Press: 3 Torr
CAS Common Chemistry
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 | 180.23 g/mol | CAS Common Chemistry |
| 180.226 g/mol | RDKit | |
| 180.106276636 g/mol | RDKit | |
| Boiling Point | 145-155 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13FN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIFCSMQTGWVMOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Fluorophenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.2353 | RDKit |
| Molar Refractivity | 51.48270000000002 | RDKit |
