Home Chemical Formula 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione

Chemical Formula of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione (C20H22FNO2S)

Identification of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione Chemical Compound

2D chemical structure image of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione
Chemical Formula C20H22FNO2S
Molecular Weight 359.457583 g/mol
IUPAC Name 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione
SMILES String Fc1ccc(cc1)C(=O)CCC(=O)N2CCC(CC2)Cc3cccs3
InChI InChI=1S/C20H22FNO2S/c21-17-5-3-16(4-6-17)19(23)7-8-20(24)22-11-9-15(10-12-22)14-18-2-1-13-25-18/h1-6,13,15H,7-12,14H2
InChIKey JGWISAYWAOSLBU-UHFFFAOYSA-N

Chemical Formula Description

The 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione molecule contains a total of 47 atom(s). There are 22 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), 1 Sulfur atom(s) and 1 Fluorine atom(s). A chemical formula of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione can therefore be written as:

C20H22FNO2S

The chemical formula of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

Ball-and-stick model of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione
Ball-and-stick model of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione

Additional Information for Identifying 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione Molecule


  • InChI (IUPAC International Chemical Identifier) information of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione is:

    InChI=1S/C20H22FNO2S/c21-17-5-3-16(4-6-17)19(23)7-8-20(24)22-11-9-15(10-12-22)14-18-2-1-13-25-18/h1-6,13,15H,7-12,14H2

    It can provide a standard way to encode the molecular information of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione 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 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione is:

    InChIKey=JGWISAYWAOSLBU-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione, but it needs to be linked to the full InChI to get back to the original structure of the 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione

    The 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione including the registry numbers is given below, if available:



    None available.


1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione?
C20H22FNO2S
How many atoms and what are they in the 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione structure?
47 atom(s) – 22 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), 1 Sulfur atom(s) and 1 Fluorine atom(s)
How many chemical bonds and what are they in the 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione structure?
49 bond(s) – 27 non-H bond(s), 13 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 ketone(s) (aromatic) and 1 Thiophene(s)
What’s the molecular weight of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione?
359.457583 g/mol
What’s the SMILES string of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione?
Fc1ccc(cc1)C(=O)CCC(=O)N2CCC(CC2)Cc3cccs3
What’s the InChI of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione?
InChI=1S/C20H22FNO2S/c21-17-5-3-16(4-6-17)19(23)7-8-20(24)22-11-9-15(10-12-22)14-18-2-1-13-25-18/h1-6,13,15H,7-12,14H2
What’s the InChIKey of 1-(4-fluorophenyl)-4-[4-(thiophen-2-ylmethyl)piperidin-1-yl]butane-1,4-dione?
JGWISAYWAOSLBU-UHFFFAOYSA-N

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