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4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-Hydroxyethyl]-1-Pyrrolidinyl]-2-(Trifluoromethyl)Benzonitrile
CAS: 1165910-22-4 | C14H12F6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1165910-22-4
Molecular Formula:
C14H12F6N2O
Molecular Mass:
338.25 g/mol
Names and Synonyms:
4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-Hydroxyethyl]-1-Pyrrolidinyl]-2-(Trifluoromethyl)Benzonitrile
Benzonitrile, 4-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)-
4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)benzonitrile
LGD 4033
VK 5211
Ligandrol
Identifiers:
SMILES:
N#Cc1ccc(N2CCC[C@@H]2[C@@H](O)C(F)(F)F)cc1C(F)(F)F
InChI:
InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 338.25 g/mol | CAS Common Chemistry |
| 338.251 g/mol | RDKit | |
| 338.08538232399997 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)N2CCCC2C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPSIVAKKLQRWKC-VXGBXAGGSA-N | CAS Common Chemistry |
| Name | 4-[(2R)-2-[(1R)-2,2,2-Trifluoro-1-hydroxyethyl]-1-pyrrolidinyl]-2-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.260000000000005 Ų | RDKit |
| LogP | 3.4690800000000017 | RDKit |
| Molar Refractivity | 68.5888 | RDKit |
