3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid

C9H13F3N2O3 — CID 154998127

IUPAC3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-6-5-13(8(16)17)3-4-14(6)7(15)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)
InChIKeyRMDLFODZQDXDOC-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.15
Rot. Bonds1

About 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid

3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (PubChem CID 154998127) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
PubChem CID154998127
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-6-5-13(8(16)17)3-4-14(6)7(15)9(10,11)12/h6H,2-5H2,1H3,(H,16,17)
InChIKeyRMDLFODZQDXDOC-UHFFFAOYSA-N
XLogP1.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (CID 154998127) is 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is CCC1CN(C(=O)O)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The InChIKey is RMDLFODZQDXDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-2-6-5-13(8(16)17)3-4-14(6)7(15)9(10,11)12/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 154998127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).