5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one

C9H13F3N2O2 — CID 119051597

IUPAC5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one
SMILESCC1(C)CNC(=O)CN1C(=O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-8(2)5-13-6(15)4-14(8)7(16)3-9(10,11)12/h3-5H2,1-2H3,(H,13,15)
InChIKeyNIJGYRAEBCXPKT-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.68
Rot. Bonds1

About 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one

5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one (PubChem CID 119051597) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one
PubChem CID119051597
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one
SMILESCC1(C)CNC(=O)CN1C(=O)CC(F)(F)F
InChIInChI=1S/C9H13F3N2O2/c1-8(2)5-13-6(15)4-14(8)7(16)3-9(10,11)12/h3-5H2,1-2H3,(H,13,15)
InChIKeyNIJGYRAEBCXPKT-UHFFFAOYSA-N
XLogP0.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one?
The IUPAC name of 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one (CID 119051597) is 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one.
What is the SMILES notation for 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one?
The canonical SMILES for 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one is CC1(C)CNC(=O)CN1C(=O)CC(F)(F)F.
What is the InChIKey of 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one?
The InChIKey is NIJGYRAEBCXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-8(2)5-13-6(15)4-14(8)7(16)3-9(10,11)12/h3-5H2,1-2H3,(H,13,15).
What are the key properties of 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one?
5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one has a molecular weight of 238.21 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-2-one is sourced from PubChem (CID 119051597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).