3,3,3-trifluoropropyl piperazine-1-carboxylate

C8H13F3N2O2 — CID 68598860

IUPAC3,3,3-trifluoropropyl piperazine-1-carboxylate
SMILESO=C(OCCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)1-6-15-7(14)13-4-2-12-3-5-13/h12H,1-6H2
InChIKeyALWXJGZQSPRALC-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.98
Rot. Bonds2

About 3,3,3-trifluoropropyl piperazine-1-carboxylate

3,3,3-trifluoropropyl piperazine-1-carboxylate (PubChem CID 68598860) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl piperazine-1-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl piperazine-1-carboxylate
PubChem CID68598860
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name3,3,3-trifluoropropyl piperazine-1-carboxylate
SMILESO=C(OCCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)1-6-15-7(14)13-4-2-12-3-5-13/h12H,1-6H2
InChIKeyALWXJGZQSPRALC-UHFFFAOYSA-N
XLogP0.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl piperazine-1-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl piperazine-1-carboxylate (CID 68598860) is 3,3,3-trifluoropropyl piperazine-1-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl piperazine-1-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl piperazine-1-carboxylate is O=C(OCCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 3,3,3-trifluoropropyl piperazine-1-carboxylate?
The InChIKey is ALWXJGZQSPRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)1-6-15-7(14)13-4-2-12-3-5-13/h12H,1-6H2.
What are the key properties of 3,3,3-trifluoropropyl piperazine-1-carboxylate?
3,3,3-trifluoropropyl piperazine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl piperazine-1-carboxylate is sourced from PubChem (CID 68598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).