3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one

C11H19F3N2O — CID 79396198

IUPAC3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-9(2)10(17)7-15-3-5-16(6-4-15)8-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyJYPBDCVKKVBDLM-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.39
Rot. Bonds4

About 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one

3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one (PubChem CID 79396198) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
PubChem CID79396198
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one
SMILESCC(C)C(=O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-9(2)10(17)7-15-3-5-16(6-4-15)8-11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyJYPBDCVKKVBDLM-UHFFFAOYSA-N
XLogP1.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one (CID 79396198) is 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one is CC(C)C(=O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
The InChIKey is JYPBDCVKKVBDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-9(2)10(17)7-15-3-5-16(6-4-15)8-11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one?
3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one has a molecular weight of 252.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 79396198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).