2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate

C10H17F3N2O4S — CID 65173776

IUPAC2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-2-7-20(17,18)15-5-3-14(4-6-15)9(16)19-8-10(11,12)13/h2-8H2,1H3
InChIKeyRNNQSDYPEZWBCJ-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.04
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate

2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate (PubChem CID 65173776) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate
PubChem CID65173776
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate
SMILESCCCS(=O)(=O)N1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-2-7-20(17,18)15-5-3-14(4-6-15)9(16)19-8-10(11,12)13/h2-8H2,1H3
InChIKeyRNNQSDYPEZWBCJ-UHFFFAOYSA-N
XLogP1.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate (CID 65173776) is 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate is CCCS(=O)(=O)N1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate?
The InChIKey is RNNQSDYPEZWBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-2-7-20(17,18)15-5-3-14(4-6-15)9(16)19-8-10(11,12)13/h2-8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-propylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 65173776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).