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Molecule
4-(4-Amino-3-Fluorophenoxy)-N-Methylpyridine-2-Carboxamide
CAS: 757251-39-1 · C13H12FN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 757251-39-1
- Molecular Formula
- C13H12FN3O2
- Molecular Mass
- 261.26 g/mol
Identifiers
CAS Registry Number
757251-39-1
SMILES
CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1
InChI Key
ZQHJPIPGBODVTG-UHFFFAOYSA-N
InChI
InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)
Names and Synonyms
- 4-(4-Amino-3-Fluorophenoxy)-N-Methylpyridine-2-Carboxamide Systematic Name
- 2-Pyridinecarboxamide, 4-(4-amino-3-fluorophenoxy)-N-methyl- Synonym
- 4-(4-Amino-3-fluorophenoxy)-N-methyl-2-pyridinecarboxamide Synonym
- 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide Synonym
- 4-(4-Amino-3-fluorophenoxy)pyridine-2-carboxylic acid methylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.26 g/mol | CAS Common Chemistry |
| 261.256 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C1=NC=CC(OC2=CC=C(N)C(F)=C2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQHJPIPGBODVTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.24 Ų | RDKit |
| 76.71 Ų | chempirical lib | |
| LogP | 1.9547999999999999 | RDKit |
| 1.9548 | RDKit | |
| Molar Refractivity | 68.51360000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 261.091354844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 261.26 g/mol. Edit any field — others recompute live.
