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

C7H11F3N2O2 — CID 23069784

IUPAC4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)5-11-1-3-12(4-2-11)6(13)14/h1-5H2,(H,13,14)
InChIKeyXMKSHLRDGMAAFN-UHFFFAOYSA-N
MW212.17 g/mol
LogP0.84
Rot. Bonds1

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

4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid (PubChem CID 23069784) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
PubChem CID23069784
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)5-11-1-3-12(4-2-11)6(13)14/h1-5H2,(H,13,14)
InChIKeyXMKSHLRDGMAAFN-UHFFFAOYSA-N
XLogP0.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.84
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-trifluoroethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid (CID 23069784) is 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
The InChIKey is XMKSHLRDGMAAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c8-7(9,10)5-11-1-3-12(4-2-11)6(13)14/h1-5H2,(H,13,14).
What are the key properties of 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid?
4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid has a molecular weight of 212.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 23069784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).