3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one

C15H17F3N2O2 — CID 45111216

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2
InChIKeyMAHBIUDTZHOGOI-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.14
Rot. Bonds2

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one (PubChem CID 45111216) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
PubChem CID45111216
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2
InChIKeyMAHBIUDTZHOGOI-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one (CID 45111216) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one is O=C1OCCC1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
The InChIKey is MAHBIUDTZHOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one has a molecular weight of 314.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 45111216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).