1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid

C9H13F3N2O4 — CID 103209532

IUPAC1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)5-18-4-7(15)14-2-1-13-3-6(14)8(16)17/h6,13H,1-5H2,(H,16,17)
InChIKeyPOLTZKRRRRUPMA-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.55
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid

1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid (PubChem CID 103209532) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
PubChem CID103209532
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)5-18-4-7(15)14-2-1-13-3-6(14)8(16)17/h6,13H,1-5H2,(H,16,17)
InChIKeyPOLTZKRRRRUPMA-UHFFFAOYSA-N
XLogP-0.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid (CID 103209532) is 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The InChIKey is POLTZKRRRRUPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c10-9(11,12)5-18-4-7(15)14-2-1-13-3-6(14)8(16)17/h6,13H,1-5H2,(H,16,17).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 103209532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).