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Molecule
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
Identifiers
CAS Registry Number
175135-63-4
SMILES
Nc1cccnc1Oc1ccc(F)cc1F
InChI Key
LCPVQAHEFVXVKT-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(2,4-Difluorophenoxy)-3-Pyridinamine Synonym
- 3-Pyridinamine, 2-(2,4-difluorophenoxy)- Synonym
- 2-(2,4-Difluorophenoxy)-3-pyridinamine Synonym
- 3-Amino-2-(2,4-difluorophenoxy)pyridine Synonym
- 2-(2,4-Difluorophenoxy)pyridin-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.19 g/mol | CAS Common Chemistry |
| 222.194 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 |
| 47.61 Ų | chempirical lib | |
| LogP | 2.734300000000001 | RDKit |
| 2.7343 | RDKit | |
| Molar Refractivity | 55.0814 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.060469316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 222.19 g/mol. Edit any field — others recompute live.
