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Molecule
2-Pyrrolidinecarboxamide, 4,4-Difluoro-, Hydrochloride (1:1), (2S)-
CAS: 426844-51-1 · C5H9ClF2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 426844-51-1
- Molecular Formula
- C5H9ClF2N2O
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
426844-51-1
SMILES
Cl.N=C(O)[C@@H]1CC(F)(F)CN1
InChI Key
RRQDQYAEZGKHOB-DFWYDOINSA-N
InChI
InChI=1S/C5H8F2N2O.ClH/c6-5(7)1-3(4(8)10)9-2-5;/h3,9H,1-2H2,(H2,8,10);1H/t3-;/m0./s1
Names and Synonyms
- 2-Pyrrolidinecarboxamide, 4,4-Difluoro-, Hydrochloride (1:1), (2S)- Synonym
- 2-Pyrrolidinecarboxamide, 4,4-difluoro-, hydrochloride (1:1), (2S)- Synonym
- 2-Pyrrolidinecarboxamide, 4,4-difluoro-, monohydrochloride, (2S)- Synonym
- (2S)-2-Aminocarbonyl-4,4-difluoropyrrolidine hydrochloride Synonym
- (2S)-4,4-Difluoro-2-pyrrolidinecarboxamide hydrochloride Synonym
- (S)-4,4-Difluoropyrrolidine-2-carboxamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.58899999999997 g/mol | RDKit | |
| 186.589 g/mol | RDKit | |
| 186.586 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C1NCC(F)(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8F2N2O.ClH/c6-5(7)1-3(4(8)10)9-2-5;/h3,9H,1-2H2,(H2,8,10);1H/t3-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RRQDQYAEZGKHOB-DFWYDOINSA-N | CAS Common Chemistry |
| Name | 2-Pyrrolidinecarboxamide, 4,4-difluoro-, hydrochloride (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.9406699999999999 | RDKit |
| 0.9407 | RDKit | |
| Molar Refractivity | 38.95820000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 186.037147028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 186.59 g/mol. Edit any field — others recompute live.
