SDF/Mol File of 4-Fluorobutanal (C4H7FO)
Identification of 4-Fluorobutanal Chemical Compound
| Chemical Formula | C4H7FO |
|---|---|
| Molecular Weight | 90.09618 g/mol |
| IUPAC Name | 4-fluorobutanal |
| SMILES String | FCCCC=O |
| InChI | InChI=1S/C4H7FO/c5-3-1-2-4-6/h4H,1-3H2 |
| InChIKey | FYLHRUFFEZANKX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-Fluorobutanal is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 4-Fluorobutanal molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-Fluorobutanal Molecule
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Chemical structure of 4-Fluorobutanal
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-Fluorobutanal is available in chemical structure page of 4-Fluorobutanal, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 4-Fluorobutanal
The molecular weight of 4-Fluorobutanal is available in molecular weight page of 4-Fluorobutanal, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-Fluorobutanal
The chemical formula of 4-Fluorobutanal is given in chemical formula page of 4-Fluorobutanal, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-Fluorobutanal
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-Fluorobutanal is:
InChI=1S/C4H7FO/c5-3-1-2-4-6/h4H,1-3H2
It can provide a standard way to encode the molecular information of 4-Fluorobutanal to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 4-Fluorobutanal is:
InChIKey=FYLHRUFFEZANKX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Fluorobutanal, but it needs to be linked to the full InChI to get back to the original structure of the 4-Fluorobutanal since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Fluorobutanal
The 4-Fluorobutanal compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-Fluorobutanal including the registry numbers are listed below, if available:
- AR-1G2333
- Butyraldehyde, 4-fluoro-
- 462-74-8
- Butanal, 4-fluoro-
- 4-Fluorobutyraldehyde
- Butanal, 4-fluoro- (9CI)
4-Fluorobutanal Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-Fluorobutanal formula? |
|---|
| C4H7FO |
| How many atoms and what elements are included in the 4-Fluorobutanal molecule? |
| 13 atom(s) - 7 Hydrogen atom(s), 4 Carbon atom(s), 1 Oxygen atom(s), and 1 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-Fluorobutanal structure? |
| 12 bond(s) - 5 non-H bond(s), 1 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), and 1 aldehyde(s) (aliphatic) |
| What’s the 4-Fluorobutanal’s molar mass? |
| 90.09618 g/mol |
| What’s the SMILES structure of 4-Fluorobutanal? |
| FCCCC=O |
| What’s the InChI code of 4-Fluorobutanal? |
| InChI=1S/C4H7FO/c5-3-1-2-4-6/h4H,1-3H2 |
| What’s the InChIKey format of 4-Fluorobutanal? |
| FYLHRUFFEZANKX-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).