ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate

C11H19F3N2O4S — CID 83047521

IUPACethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4S/c1-2-20-10(17)9-8-15-5-6-16(9)21(18,19)7-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyMNYFAGONBQQNSE-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.50
Rot. Bonds6

About ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate

ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate (PubChem CID 83047521) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate
PubChem CID83047521
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Nameethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O4S/c1-2-20-10(17)9-8-15-5-6-16(9)21(18,19)7-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyMNYFAGONBQQNSE-UHFFFAOYSA-N
XLogP0.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate (CID 83047521) is ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate?
The InChIKey is MNYFAGONBQQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-2-20-10(17)9-8-15-5-6-16(9)21(18,19)7-3-4-11(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate?
ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluorobutylsulfonyl)piperazine-2-carboxylate is sourced from PubChem (CID 83047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).