[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C14H14F6N2O2 — CID 87123270

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H14F6N2O2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)8-24-12(23)22-3-1-21-2-4-22/h5-7,21H,1-4,8H2
InChIKeyUPKRFJZYSVAEPJ-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.27
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 87123270) has the molecular formula C14H14F6N2O2 and a molecular weight of 356.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID87123270
Molecular FormulaC14H14F6N2O2
Molecular Weight356.27 g/mol
Exact Mass356.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C14H14F6N2O2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)8-24-12(23)22-3-1-21-2-4-22/h5-7,21H,1-4,8H2
InChIKeyUPKRFJZYSVAEPJ-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 87123270) is [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is UPKRFJZYSVAEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O2/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)8-24-12(23)22-3-1-21-2-4-22/h5-7,21H,1-4,8H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 356.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 87123270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).