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

C11H18F2N2O3S — CID 49071239

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3S/c12-10(13)7-14-2-4-15(5-3-14)11(16)9-1-6-19(17,18)8-9/h9-10H,1-8H2
InChIKeyAHEIJTJNDJUIBI-UHFFFAOYSA-N
MW296.34 g/mol
LogP-0.17
Rot. Bonds3

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

[4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 49071239) has the molecular formula C11H18F2N2O3S and a molecular weight of 296.34 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
PubChem CID49071239
Molecular FormulaC11H18F2N2O3S
Molecular Weight296.34 g/mol
Exact Mass296.10
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3S/c12-10(13)7-14-2-4-15(5-3-14)11(16)9-1-6-19(17,18)8-9/h9-10H,1-8H2
InChIKeyAHEIJTJNDJUIBI-UHFFFAOYSA-N
XLogP-0.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone (CID 49071239) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is AHEIJTJNDJUIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3S/c12-10(13)7-14-2-4-15(5-3-14)11(16)9-1-6-19(17,18)8-9/h9-10H,1-8H2.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 296.34 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 49071239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).