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2-(Trifluoromethyl)Imidazo[1,2-A]Pyridine-3-Carboxylic Acid
CAS: 73221-19-9 | C9H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73221-19-9
Molecular Formula:
C9H5F3N2O2
Molecular Mass:
230.14 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Imidazo[1,2-A]Pyridine-3-Carboxylic Acid
Imidazo[1,2-a]pyridine-3-carboxylic acid, 2-(trifluoromethyl)-
2-(Trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
NSC 378703
Identifiers:
SMILES:
O=C(O)c1c(C(F)(F)F)nc2ccccn12
InChI:
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7/h1-4H,(H,15,16)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 230.14 g/mol | CAS Common Chemistry |
| 230.14500000000004 g/mol | RDKit | |
| 230.03031206 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(N=C2C=CC=CN21)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F3N2O2/c10-9(11,12)7-6(8(15)16)14-4-2-1-3-5(14)13-7/h1-4H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WJFKWYWCMPJWQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| LogP | 2.0512999999999995 | RDKit |
| Molar Refractivity | 47.15330000000001 | RDKit |
