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Molecule
4-Chloro-6-Fluoro-1,7-Naphthyridine-3-Carbonitrile
CAS: 305371-18-0 · C9H3ClFN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 305371-18-0
- Molecular Formula
- C9H3ClFN3
- Molecular Mass
- 207.60 g/mol
Identifiers
CAS Registry Number
305371-18-0
SMILES
N#Cc1cnc2cnc(F)cc2c1Cl
InChI Key
XJFIAYNKSIJCTA-UHFFFAOYSA-N
InChI
InChI=1S/C9H3ClFN3/c10-9-5(2-12)3-13-7-4-14-8(11)1-6(7)9/h1,3-4H
Names and Synonyms
- 4-Chloro-6-Fluoro-1,7-Naphthyridine-3-Carbonitrile Synonym
- 1,7-Naphthyridine-3-carbonitrile, 4-chloro-6-fluoro- Synonym
- 4-Chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.60 g/mol | CAS Common Chemistry |
| 207.59499999999997 g/mol | RDKit | |
| 207.595 g/mol | RDKit | |
| 207.592 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=NC2=CN=C(F)C=C2C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H3ClFN3/c10-9-5(2-12)3-13-7-4-14-8(11)1-6(7)9/h1,3-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XJFIAYNKSIJCTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-fluoro-1,7-naphthyridine-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 2.2939800000000004 | RDKit |
| 2.294 | RDKit | |
| Molar Refractivity | 49.22100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.999952996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
|---|
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 = 207.60 g/mol. Edit any field — others recompute live.
