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Molecule
2-(Trifluoromethyl)-1,8-Naphthyridine-3-Carboxylic Acid
CAS: 241154-08-5 · C10H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 241154-08-5
- Molecular Formula
- C10H5F3N2O2
- Molecular Mass
- 242.16 g/mol
Identifiers
CAS Registry Number
241154-08-5
SMILES
O=C(O)c1cc2cccnc2nc1C(F)(F)F
InChI Key
VADNFSJODZWNRD-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F3N2O2/c11-10(12,13)7-6(9(16)17)4-5-2-1-3-14-8(5)15-7/h1-4H,(H,16,17)
Names and Synonyms
- 2-(Trifluoromethyl)-1,8-Naphthyridine-3-Carboxylic Acid Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid Synonym
- 2-Trifluoromethyl-1,8-naphthyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.16 g/mol | CAS Common Chemistry |
| 242.15599999999992 g/mol | RDKit | |
| 242.156 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C2C=CC=NC2=NC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F3N2O2/c11-10(12,13)7-6(9(16)17)4-5-2-1-3-14-8(5)15-7/h1-4H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VADNFSJODZWNRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 2.3468 | RDKit |
| Molar Refractivity | 51.4993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 242.03031206 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 |
|---|
200 ppm
180
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20
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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 = 242.16 g/mol. Edit any field — others recompute live.
