1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C15H13F9N2O4S — CID 71656714

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H13F9N2O4S/c16-13(17,18)9-2-1-3-10(8-9)31(28,29)26-6-4-25(5-7-26)12(27)30-11(14(19,20)21)15(22,23)24/h1-3,8,11H,4-7H2
InChIKeyHDANOGPFZVXWNL-UHFFFAOYSA-N
MW488.33 g/mol
LogP3.64
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 71656714) has the molecular formula C15H13F9N2O4S and a molecular weight of 488.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID71656714
Molecular FormulaC15H13F9N2O4S
Molecular Weight488.33 g/mol
Exact Mass488.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H13F9N2O4S/c16-13(17,18)9-2-1-3-10(8-9)31(28,29)26-6-4-25(5-7-26)12(27)30-11(14(19,20)21)15(22,23)24/h1-3,8,11H,4-7H2
InChIKeyHDANOGPFZVXWNL-UHFFFAOYSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 71656714) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HDANOGPFZVXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9N2O4S/c16-13(17,18)9-2-1-3-10(8-9)31(28,29)26-6-4-25(5-7-26)12(27)30-11(14(19,20)21)15(22,23)24/h1-3,8,11H,4-7H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 488.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 71656714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).