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Molecule
2-[4-(Trifluoromethyl)Phenyl]Pyrrolidine
CAS: 298690-84-3 · C11H12F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 298690-84-3
- Molecular Formula
- C11H12F3N
- Molecular Mass
- 215.22 g/mol
Identifiers
CAS Registry Number
298690-84-3
SMILES
FC(F)(F)c1ccc(C2CCCN2)cc1
InChI Key
GSOGADJIIMVREB-UHFFFAOYSA-N
InChI
InChI=1S/C11H12F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2
Names and Synonyms
- 2-[4-(Trifluoromethyl)Phenyl]Pyrrolidine Synonym
- Pyrrolidine, 2-[4-(trifluoromethyl)phenyl]- Synonym
- 2-[4-(Trifluoromethyl)phenyl]pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.22 g/mol | CAS Common Chemistry |
| 215.218 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GSOGADJIIMVREB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-(Trifluoromethyl)phenyl]pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.129900000000001 | RDKit |
| 3.1299 | RDKit | |
| Molar Refractivity | 51.42170000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 215.092184044 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 215.22 g/mol. Edit any field — others recompute live.
