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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Related Compounds

2,2,2-Trifluoro-1-[3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethanone
CID 22507587
2,2,2-Trifluoro-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 62727304
4-(2,2,2-Trifluoro-acetyl)-piperazine-1-carboxylic acid
CID 22103687
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 59418253
1-(4-Butan-2-ylpiperazin-1-yl)-2,2,2-trifluoroethanone
CID 64591867
(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 68807075
4-(3,3,3-Trifluoropropyl)piperazine-1-carboxylic acid
CID 69934576
3-(Fluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 77557155
(R)-1-(3-methylpiperazin-1-yl)ethanone 2,2,2-trifluoroacetate
CID 86690248
2-[Methyl-(2,2,2-trifluoroacetyl)amino]ethyl-propan-2-ylcarbamic acid
CID 87581566
3-[Propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid
CID 87581833
2-Tert-butyl-4-[1-(2,2,2-trifluoroacetyl)azetidin-3-yl]piperazine-1-carboxylic acid
CID 88261970

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).