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Molecule
4-Amino-3-(Trifluoromethoxy)Benzonitrile
CAS: 175278-23-6 · C8H5F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175278-23-6
- Molecular Formula
- C8H5F3N2O
- Molecular Mass
- 202.13 g/mol
Identifiers
CAS Registry Number
175278-23-6
SMILES
N#Cc1ccc(N)c(OC(F)(F)F)c1
InChI Key
QNJPSMLILRHZOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2
Names and Synonyms
- 4-Amino-3-(Trifluoromethoxy)Benzonitrile Synonym
- Benzonitrile, 4-amino-3-(trifluoromethoxy)- Synonym
- 4-Amino-3-(trifluoromethoxy)benzonitrile Synonym
- 4-Amino-3-[(trifluoromethyl)oxy]benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.13 g/mol | CAS Common Chemistry |
| 202.13499999999996 g/mol | RDKit | |
| 202.135 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N)C(OC(F)(F)F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QNJPSMLILRHZOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-(trifluoromethoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.040000000000006 Ų | RDKit |
| 59.04 Ų | RDKit | |
| LogP | 2.03908 | RDKit |
| 2.0391 | RDKit | |
| Molar Refractivity | 42.2524 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 202.03539744 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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120
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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 = 202.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2O.
