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Molecule
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-4-(Trifluoromethyl)-2-Pyridinamine
CAS: 944401-57-4 · C12H16BF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 944401-57-4
- Molecular Formula
- C12H16BF3N2O2
- Molecular Mass
- 288.08 g/mol
Identifiers
CAS Registry Number
944401-57-4
SMILES
CC1(C)OB(c2c[nH]c(=N)cc2C(F)(F)F)OC1(C)C
InChI Key
AHNBKJSRXQDYEO-UHFFFAOYSA-N
InChI
InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h5-6H,1-4H3,(H2,17,18)
Names and Synonyms
- 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)-4-(Trifluoromethyl)-2-Pyridinamine Systematic Name
- 2-Pyridinamine, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)- Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridinamine Synonym
- [5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridyl]amine Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine Synonym
- 2-Amino-4-(trifluoromethyl)pyridine-5-boronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.08 g/mol | CAS Common Chemistry |
| 288.07800000000003 g/mol | RDKit | |
| 288.125692812 g/mol | RDKit | |
| 288.078 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=NC=C1B2OC(C)(C)C(O2)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h5-6H,1-4H3,(H2,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=AHNBKJSRXQDYEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.10000000000001 Ų | RDKit |
| 58.1 Ų | RDKit | |
| LogP | 1.8121699999999998 | RDKit |
| 1.8122 | RDKit | |
| Molar Refractivity | 67.36540000000001 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 288.076 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 288.08 g/mol. Edit any field — others recompute live.
