1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone

C12H20F3N2O3+ — CID 7593254

IUPAC1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone
SMILESCC[NH+]1CCN(C(=O)CC2(C(F)(F)F)OCCO2)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-16-3-5-17(6-4-16)10(18)9-11(12(13,14)15)19-7-8-20-11/h2-9H2,1H3/p+1
InChIKeyRRLIXJQTRAOSKZ-UHFFFAOYSA-O
MW297.30 g/mol
LogP-0.57
Rot. Bonds3

About 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone

1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone (PubChem CID 7593254) has the molecular formula C12H20F3N2O3+ and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone
PubChem CID7593254
Molecular FormulaC12H20F3N2O3+
Molecular Weight297.30 g/mol
Exact Mass297.14
IUPAC Name1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone
SMILESCC[NH+]1CCN(C(=O)CC2(C(F)(F)F)OCCO2)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-16-3-5-17(6-4-16)10(18)9-11(12(13,14)15)19-7-8-20-11/h2-9H2,1H3/p+1
InChIKeyRRLIXJQTRAOSKZ-UHFFFAOYSA-O
XLogP-0.57
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone?
The IUPAC name of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone (CID 7593254) is 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone is CC[NH+]1CCN(C(=O)CC2(C(F)(F)F)OCCO2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone?
The InChIKey is RRLIXJQTRAOSKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-16-3-5-17(6-4-16)10(18)9-11(12(13,14)15)19-7-8-20-11/h2-9H2,1H3/p+1.
What are the key properties of 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone?
1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone has a molecular weight of 297.30 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-4-ium-1-yl)-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone is sourced from PubChem (CID 7593254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).