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Molecule
2-(3-Fluorophenyl)Pyrrolidine
CAS: 298690-72-9 · C10H12FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298690-72-9
- Molecular Formula
- C10H12FN
- Molecular Mass
- 165.21 g/mol
Identifiers
CAS Registry Number
298690-72-9
SMILES
Fc1cccc(C2CCCN2)c1
InChI Key
OADZVVBVXBBMPW-UHFFFAOYSA-N
InChI
InChI=1S/C10H12FN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
Names and Synonyms
- 2-(3-Fluorophenyl)Pyrrolidine Synonym
- Pyrrolidine, 2-(3-fluorophenyl)- Synonym
- 2-(3-Fluorophenyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.21 g/mol | CAS Common Chemistry |
| 165.211 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(=C1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12FN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OADZVVBVXBBMPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Fluorophenyl)pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2501999999999995 | RDKit |
| 2.2502 | RDKit | |
| Molar Refractivity | 46.377700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.095377604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 165.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12FN.
