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

C13H15F3N2O2 — CID 66720559

IUPAC[3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-2-10(8-11)9-20-12(19)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2
InChIKeyDCNMVQZDWXKYGN-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.25
Rot. Bonds2

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

[3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 66720559) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID66720559
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-2-10(8-11)9-20-12(19)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2
InChIKeyDCNMVQZDWXKYGN-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 66720559) is [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is DCNMVQZDWXKYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)11-3-1-2-10(8-11)9-20-12(19)18-6-4-17-5-7-18/h1-3,8,17H,4-7,9H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).