1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate

C8H13F3N2O2 — CID 118256126

IUPAC1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-6(8(9,10)11)15-7(14)13-4-2-12-3-5-13/h6,12H,2-5H2,1H3
InChIKeyONHUKCKQPGCRKY-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.98
Rot. Bonds1

About 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate (PubChem CID 118256126) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate
PubChem CID118256126
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O2/c1-6(8(9,10)11)15-7(14)13-4-2-12-3-5-13/h6,12H,2-5H2,1H3
InChIKeyONHUKCKQPGCRKY-UHFFFAOYSA-N
XLogP0.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate (CID 118256126) is 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate is CC(OC(=O)N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate?
The InChIKey is ONHUKCKQPGCRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-6(8(9,10)11)15-7(14)13-4-2-12-3-5-13/h6,12H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl piperazine-1-carboxylate is sourced from PubChem (CID 118256126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).