| Canonical Smiles | C1=CC(=C(C=C1[N+](=O)[O-])C=O)OC(F)(F)F |
|---|---|
| IUPAC Name | 5-nitro-2-(trifluoromethoxy)benzaldehyde |
| InChIKey | BYJIGJLBSZLEGI-UHFFFAOYSA-N |
| INCHI | 1S/C8H4F3NO4/c9-8(10,11)16-7-2-1-6(12(14)15)3-5(7)4-13/h1-4H |
| Molecular Weight | 235.12 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrophenyl ethers |
| Alternative Parents | Nitrobenzaldehydes Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Phenol ethers Phenoxy compounds Trihalomethanes Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Alkyl fluorides Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Nitrobenzaldehyde - Benzaldehyde - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Aryl-aldehyde - C-nitro compound - Trihalomethane - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Aldehyde - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Organic salt - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 235.120 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 235.009 Da |
| Monoisotopic Mass | 235.009 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 275.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
