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Molecule
N-Hydroxy-4-(Trifluoromethyl)Benzenecarboximidamide
CAS: 22179-86-8 · C8H7F3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22179-86-8
- Molecular Formula
- C8H7F3N2O
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
22179-86-8
SMILES
NC(=NO)c1ccc(C(F)(F)F)cc1
InChI Key
QCVFLUSIBKAKPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
Names and Synonyms
- N-Hydroxy-4-(Trifluoromethyl)Benzenecarboximidamide Common Name
- Benzenecarboximidamide, N-hydroxy-4-(trifluoromethyl)- Synonym
- p-Toluamidoxime, α,α,α-trifluoro- Synonym
- N-Hydroxy-4-(trifluoromethyl)benzenecarboximidamide Synonym
- 4-Trifluoromethylbenzamidoxime Synonym
- 4-(Trifluoromethyl)-N′-hydroxybenzenecarboximidamide Synonym
- N′-Hydroxy-4-(trifluoromethyl)benzenecarboximidamide Synonym
- N-Hydroxy-4-(trifluoromethyl)benzamidine Synonym
- N-Hydroxy-4-trifluoromethylbenzimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.15099999999995 g/mol | RDKit | |
| 204.151 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C(=N)NO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QCVFLUSIBKAKPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | N-Hydroxy-4-(trifluoromethyl)benzenecarboximidamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.7999 | RDKit |
| Molar Refractivity | 43.95490000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 204.051047504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 204.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3N2O.
