[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

C13H21F3N2O3S — CID 146086847

IUPAC[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21F3N2O3S/c1-12(2)8-17(9-13(14,15)16)4-5-18(12)11(19)10-3-6-22(20,21)7-10/h10H,3-9H2,1-2H3
InChIKeyUCGQVUISVFHKDV-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.91
Rot. Bonds2

About [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone

[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 146086847) has the molecular formula C13H21F3N2O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID146086847
Molecular FormulaC13H21F3N2O3S
Molecular Weight342.38 g/mol
Exact Mass342.12
IUPAC Name[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESCC1(C)CN(CC(F)(F)F)CCN1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21F3N2O3S/c1-12(2)8-17(9-13(14,15)16)4-5-18(12)11(19)10-3-6-22(20,21)7-10/h10H,3-9H2,1-2H3
InChIKeyUCGQVUISVFHKDV-UHFFFAOYSA-N
XLogP0.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 146086847) is [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is CC1(C)CN(CC(F)(F)F)CCN1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is UCGQVUISVFHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3S/c1-12(2)8-17(9-13(14,15)16)4-5-18(12)11(19)10-3-6-22(20,21)7-10/h10H,3-9H2,1-2H3.
What are the key properties of [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 342.38 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 146086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).