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Molecule
4-Fluoro-2-(Trifluoromethyl)Benzeneacetonitrile
CAS: 80141-94-2 · C9H5F4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80141-94-2
- Molecular Formula
- C9H5F4N
- Molecular Mass
- 203.14 g/mol
Identifiers
CAS Registry Number
80141-94-2
SMILES
N#CCc1ccc(F)cc1C(F)(F)F
InChI Key
YTIAVOXEDRIPNR-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
Names and Synonyms
- 4-Fluoro-2-(Trifluoromethyl)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-fluoro-2-(trifluoromethyl)- Synonym
- 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile Synonym
- (4-Fluoro-2-trifluoromethylphenyl)acetonitrile Synonym
- 2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.14 g/mol | CAS Common Chemistry |
| 203.13799999999995 g/mol | RDKit | |
| 203.138 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(F)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTIAVOXEDRIPNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9105800000000004 | RDKit |
| 2.9106 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 40.719 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 203.03581204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 203.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F4N.
