4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one

C11H17F3N2O2 — CID 115101427

IUPAC4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(CC2CCCOC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2O2/c12-11(13,14)9-4-15-10(17)6-16(9)5-8-2-1-3-18-7-8/h8-9H,1-7H2,(H,15,17)
InChIKeySQMTVHULPOIWBB-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.78
Rot. Bonds2

About 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one

4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one (PubChem CID 115101427) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one
PubChem CID115101427
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one
SMILESO=C1CN(CC2CCCOC2)C(C(F)(F)F)CN1
InChIInChI=1S/C11H17F3N2O2/c12-11(13,14)9-4-15-10(17)6-16(9)5-8-2-1-3-18-7-8/h8-9H,1-7H2,(H,15,17)
InChIKeySQMTVHULPOIWBB-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one?
The IUPAC name of 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one (CID 115101427) is 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one.
What is the SMILES notation for 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one?
The canonical SMILES for 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one is O=C1CN(CC2CCCOC2)C(C(F)(F)F)CN1.
What is the InChIKey of 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one?
The InChIKey is SQMTVHULPOIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c12-11(13,14)9-4-15-10(17)6-16(9)5-8-2-1-3-18-7-8/h8-9H,1-7H2,(H,15,17).
What are the key properties of 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one?
4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one has a molecular weight of 266.26 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylmethyl)-5-(trifluoromethyl)piperazin-2-one is sourced from PubChem (CID 115101427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).