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2-(2,4-Difluorophenoxy)-3-Pyridinamine
CAS: 175135-63-4 | C11H8F2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-63-4
Molecular Formula:
C11H8F2N2O
Molecular Mass:
222.19 g/mol
Names and Synonyms:
2-(2,4-Difluorophenoxy)-3-Pyridinamine
3-Pyridinamine, 2-(2,4-difluorophenoxy)-
2-(2,4-Difluorophenoxy)-3-pyridinamine
3-Amino-2-(2,4-difluorophenoxy)pyridine
2-(2,4-Difluorophenoxy)pyridin-3-amine
Identifiers:
SMILES:
Nc1cccnc1Oc1ccc(F)cc1F
InChI:
InChI=1S/C11H8F2N2O/c12-7-3-4-10(8(13)6-7)16-11-9(14)2-1-5-15-11/h1-6H,14H2
Key Properties
Melting Point
87-89 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
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
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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 | 222.19 g/mol | CAS Common Chemistry |
| 222.194 g/mol | RDKit | |
| 222.060469316 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(OC2=NC=CC=C2N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F2N2O/c12-7-3-4-10(8(13)6-7)16-11-9(14)2-1-5-15-11/h1-6H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LCPVQAHEFVXVKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 2-(2,4-Difluorophenoxy)-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.14 Ų | RDKit |
| LogP | 2.734300000000001 | RDKit |
| Molar Refractivity | 55.0814 | RDKit |
