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Molecule
3-(Trifluoromethyl)Pyridine-2-Carboxaldehyde
CAS: 131747-62-1 · C7H4F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131747-62-1
- Molecular Formula
- C7H4F3NO
- Molecular Mass
- 175.11 g/mol
Identifiers
CAS Registry Number
131747-62-1
SMILES
O=Cc1ncccc1C(F)(F)F
InChI Key
FIIIEUQXYKDPRD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H
Names and Synonyms
- 3-(Trifluoromethyl)Pyridine-2-Carboxaldehyde Systematic Name
- 2-Pyridinecarboxaldehyde, 3-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)-2-pyridinecarboxaldehyde Synonym
- 3-(Trifluoromethyl)pyridine-2-carboxaldehyde Synonym
- 2-Formyl-3-trifluoromethylpyridine Synonym
- 3-(Trifluoromethyl)picolinaldehyde Synonym
- 3-Trifluoromethyl-2-formylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.11 g/mol | CAS Common Chemistry |
| 175.10899999999995 g/mol | RDKit | |
| 175.109 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FIIIEUQXYKDPRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)pyridine-2-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.9129 | RDKit |
| Molar Refractivity | 34.62650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 175.024498408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 175.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO.
