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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
Names and Synonyms:
2-Pyrrolidinecarboxamide, 4,4-Difluoro-, Hydrochloride (1:1), (2S)-
2-Pyrrolidinecarboxamide, 4,4-difluoro-, hydrochloride (1:1), (2S)-
2-Pyrrolidinecarboxamide, 4,4-difluoro-, monohydrochloride, (2S)-
(2S)-2-Aminocarbonyl-4,4-difluoropyrrolidine hydrochloride
(2S)-4,4-Difluoro-2-pyrrolidinecarboxamide hydrochloride
(S)-4,4-Difluoropyrrolidine-2-carboxamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(O)[C@@H]1CC(F)(F)CN1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.58899999999997 g/mol | RDKit | |
| 186.037147028 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 38.95820000000001 | RDKit |
