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Molecule
1-(2-Fluorophenyl)Piperazine
CAS: 1011-15-0 · C10H13FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1011-15-0
- Molecular Formula
- C10H13FN2
- Molecular Mass
- 180.23 g/mol
Identifiers
CAS Registry Number
1011-15-0
SMILES
Fc1ccccc1N1CCNCC1
InChI Key
IVTZRJKKXSKXKO-UHFFFAOYSA-N
InChI
InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
Names and Synonyms
- 1-(2-Fluorophenyl)Piperazine Systematic Name
- Piperazine, 1-(2-fluorophenyl)- Synonym
- Piperazine, 1-(o-fluorophenyl)- Synonym
- 1-(2-Fluorophenyl)piperazine Synonym
- N-(2-Fluorophenyl)piperazine Synonym
- 1-(o-Fluorophenyl)piperazine Synonym
- 4-(2-Fluorophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.23 g/mol | CAS Common Chemistry |
| 180.22599999999997 g/mol | RDKit | |
| 180.226 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVTZRJKKXSKXKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.5-178.5 °C | CAS Common Chemistry |
| Name | 1-(2-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 |
| 15.04 Ų | chempirical lib | |
| LogP | 1.2352999999999998 | RDKit |
| 1.2353 | RDKit | |
| Molar Refractivity | 51.48270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 180.106276636 g/mol | RDKit |
| Boiling Point | 93 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 180.23 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13FN2.
