[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C13H13F5N2O2 — CID 66720642

IUPAC[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H13F5N2O2/c14-10-6-8(5-9(11(10)15)13(16,17)18)7-22-12(21)20-3-1-19-2-4-20/h5-6,19H,1-4,7H2
InChIKeyJCSDATJRMPILJG-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.53
Rot. Bonds2

About [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 66720642) has the molecular formula C13H13F5N2O2 and a molecular weight of 324.25 g/mol. Its IUPAC name is [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID66720642
Molecular FormulaC13H13F5N2O2
Molecular Weight324.25 g/mol
Exact Mass324.09
IUPAC Name[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H13F5N2O2/c14-10-6-8(5-9(11(10)15)13(16,17)18)7-22-12(21)20-3-1-19-2-4-20/h5-6,19H,1-4,7H2
InChIKeyJCSDATJRMPILJG-UHFFFAOYSA-N
XLogP2.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 66720642) is [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is O=C(OCc1cc(F)c(F)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is JCSDATJRMPILJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O2/c14-10-6-8(5-9(11(10)15)13(16,17)18)7-22-12(21)20-3-1-19-2-4-20/h5-6,19H,1-4,7H2.
What are the key properties of [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 324.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-5-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 66720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).