2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate

C14H21F3N2O4 — CID 170058600

IUPAC2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate
SMILESCC1CN(C(=O)C(=O)OCC(F)(F)F)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C14H21F3N2O4/c1-9-7-18(5-6-19(9)12(22)13(2,3)4)10(20)11(21)23-8-14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyVCIZSOBQXWBKIE-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.20
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate (PubChem CID 170058600) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate
PubChem CID170058600
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate
SMILESCC1CN(C(=O)C(=O)OCC(F)(F)F)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C14H21F3N2O4/c1-9-7-18(5-6-19(9)12(22)13(2,3)4)10(20)11(21)23-8-14(15,16)17/h9H,5-8H2,1-4H3
InChIKeyVCIZSOBQXWBKIE-UHFFFAOYSA-N
XLogP1.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate (CID 170058600) is 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate is CC1CN(C(=O)C(=O)OCC(F)(F)F)CCN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is VCIZSOBQXWBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-9-7-18(5-6-19(9)12(22)13(2,3)4)10(20)11(21)23-8-14(15,16)17/h9H,5-8H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 338.33 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 170058600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).