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Molecule
3,5-Bis(Trifluoromethyl)Benzeneacetonitrile
CAS: 85068-32-2 · C10H5F6N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85068-32-2
- Molecular Formula
- C10H5F6N
- Molecular Mass
- 253.14 g/mol
Identifiers
CAS Registry Number
85068-32-2
SMILES
N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
YXGWYBUKRTYHJM-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzeneacetonitrile Synonym
- [3,5-Bis(trifluoromethyl)phenyl]acetonitrile Synonym
- 1-(Cyanomethyl)-3,5-bis(trifluoromethyl)benzene Synonym
- 2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile Synonym
- 1-Cyanomethyl-3,5-di(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.14 g/mol | CAS Common Chemistry |
| 253.14499999999995 g/mol | RDKit | |
| 253.145 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YXGWYBUKRTYHJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.790280000000001 | RDKit |
| 3.7903 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 45.763000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 253.03261848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 253.14 g/mol. Edit any field — others recompute live.
