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Molecule
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
Identifiers
CAS Registry Number
55513-19-4
SMILES
Fc1cccc(CN2CCNCC2)c1
InChI Key
ITHBJSRWFNLKIH-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(3-Fluorobenzyl)Piperazine Systematic Name
- Piperazine, 1-[(3-fluorophenyl)methyl]- Synonym
- 1-[(3-Fluorophenyl)methyl]piperazine Synonym
- 1-(3-Fluorobenzyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.25 g/mol | CAS Common Chemistry |
| 194.253 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 |
| 15.04 Ų | chempirical lib | |
| LogP | 1.2308999999999999 | RDKit |
| 1.2309 | RDKit | |
| Molar Refractivity | 54.54670000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 194.1219267 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 194.25 g/mol. Edit any field — others recompute live.
