methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate

C11H19F3N2O4S — CID 61460241

IUPACmethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-20-10(17)3-2-8-21(18,19)16-6-4-15(5-7-16)9-11(12,13)14/h2-9H2,1H3
InChIKeySGGPMQHBCHOEPH-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.45
Rot. Bonds6

About methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate (PubChem CID 61460241) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate
PubChem CID61460241
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-20-10(17)3-2-8-21(18,19)16-6-4-15(5-7-16)9-11(12,13)14/h2-9H2,1H3
InChIKeySGGPMQHBCHOEPH-UHFFFAOYSA-N
XLogP0.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate?
The IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate (CID 61460241) is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate.
What is the SMILES notation for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate?
The canonical SMILES for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate?
The InChIKey is SGGPMQHBCHOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-20-10(17)3-2-8-21(18,19)16-6-4-15(5-7-16)9-11(12,13)14/h2-9H2,1H3.
What are the key properties of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate?
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate has a molecular weight of 332.34 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbutanoate is sourced from PubChem (CID 61460241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).