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Molecule
4-(Trifluoromethyl)-3-Pyridinecarbonitrile
CAS: 13600-43-6 · C7H3F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13600-43-6
- Molecular Formula
- C7H3F3N2
- Molecular Mass
- 172.11 g/mol
Identifiers
CAS Registry Number
13600-43-6
SMILES
N#Cc1cnccc1C(F)(F)F
InChI Key
DHIRCRHQLUNYDS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H
Names and Synonyms
- 4-(Trifluoromethyl)-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 4-(trifluoromethyl)- Synonym
- Nicotinonitrile, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)-3-pyridinecarbonitrile Synonym
- 3-Cyano-4-(trifluoromethyl)pyridine Synonym
- 4-(Trifluoromethyl)nicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.11 g/mol | CAS Common Chemistry |
| 172.10899999999995 g/mol | RDKit | |
| 172.109 g/mol | RDKit | |
| Boiling Point | 70 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=NC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=DHIRCRHQLUNYDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.9720799999999998 | RDKit |
| 1.9721 | RDKit | |
| Molar Refractivity | 33.95400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.024832756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 172.11 g/mol. Edit any field — others recompute live.
