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

C7H9F3N2O3 — CID 22103687

IUPAC4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-1-3-12(4-2-11)6(14)15/h1-4H2,(H,14,15)
InChIKeyMJILJDNHFCJEPZ-UHFFFAOYSA-N
MW226.15 g/mol
LogP0.37
Rot. Bonds

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

4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (PubChem CID 22103687) has the molecular formula C7H9F3N2O3 and a molecular weight of 226.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
PubChem CID22103687
Molecular FormulaC7H9F3N2O3
Molecular Weight226.15 g/mol
Exact Mass226.06
IUPAC Name4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-1-3-12(4-2-11)6(14)15/h1-4H2,(H,14,15)
InChIKeyMJILJDNHFCJEPZ-UHFFFAOYSA-N
XLogP0.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid (CID 22103687) is 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
The InChIKey is MJILJDNHFCJEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-1-3-12(4-2-11)6(14)15/h1-4H2,(H,14,15).
What are the key properties of 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid?
4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid has a molecular weight of 226.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22103687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).