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Molecule
Piperazine, 1-[(4-Fluorophenyl)Methyl]-, 2,2,2-Trifluoroacetate (1:1)
CAS: 435345-45-2 · C13H16F4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 435345-45-2
- Molecular Formula
- C13H16F4N2O2
- Molecular Mass
- 308.28 g/mol
Identifiers
CAS Registry Number
435345-45-2
SMILES
Fc1ccc(CN2CCNCC2)cc1.O=C(O)C(F)(F)F
InChI Key
OAQNDGKTCWLSBU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15FN2.C2HF3O2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;3-2(4,5)1(6)7/h1-4,13H,5-9H2;(H,6,7)
Names and Synonyms
- Piperazine, 1-[(4-Fluorophenyl)Methyl]-, 2,2,2-Trifluoroacetate (1:1) Synonym
- Piperazine, 1-[(4-fluorophenyl)methyl]-, 2,2,2-trifluoroacetate (1:1) Synonym
- Piperazine, 1-[(4-fluorophenyl)methyl]-, mono(trifluoroacetate) Synonym
- 1-(4-Fluorobenzyl)piperazine 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.28 g/mol | CAS Common Chemistry |
| 308.275 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F.FC1=CC=C(C=C1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15FN2.C2HF3O2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;3-2(4,5)1(6)7/h1-4,13H,5-9H2;(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OAQNDGKTCWLSBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 1-[(4-fluorophenyl)methyl]-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.57000000000001 Ų | RDKit |
| 52.57 Ų | RDKit | |
| 52.34 Ų | chempirical lib | |
| LogP | 1.8642 | RDKit |
| Molar Refractivity | 68.23750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 308.114790632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 308.28 g/mol. Edit any field — others recompute live.
