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Molecule
1-[Bis(4-Fluorophenyl)Methyl]Piperazine
CAS: 27469-60-9 · C17H18F2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27469-60-9
- Molecular Formula
- C17H18F2N2
- Molecular Mass
- 288.34 g/mol
Identifiers
CAS Registry Number
27469-60-9
SMILES
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1
InChI Key
TTXIFFYPVGWLSE-UHFFFAOYSA-N
InChI
InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
Names and Synonyms
- 1-[Bis(4-Fluorophenyl)Methyl]Piperazine Systematic Name
- Piperazine, 1-[bis(4-fluorophenyl)methyl]- Synonym
- Piperazine, 1-[bis(p-fluorophenyl)methyl]- Synonym
- 1-[Bis(4-fluorophenyl)methyl]piperazine Synonym
- 1-(Di-p-fluorobenzhydryl)piperazine Synonym
- R 19352 Synonym
- T 841 Synonym
- N-(4,4′-Difluorobenzhydryl)piperazine Synonym
- N-(Bis(4-fluorophenyl)methyl)piperazine Synonym
- 4-[Bis(4-fluorophenyl)methyl]piperazine Synonym
- 4,4′-Difluorobenzhydrylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.34 g/mol | CAS Common Chemistry |
| 288.341 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TTXIFFYPVGWLSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-91 °C | CAS Common Chemistry |
| Name | 1-[Bis(4-fluorophenyl)methyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 2.9594000000000014 | RDKit |
| 2.9594 | RDKit | |
| Molar Refractivity | 79.08570000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 288.143805016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
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MW = 288.34 g/mol. Edit any field — others recompute live.
