ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C14H16ClF3N2O2 — CID 113078697

IUPACethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H16ClF3N2O2/c1-2-22-13(21)20-7-5-19(6-8-20)12-9-10(14(16,17)18)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyACPOPAYOAZDFMB-UHFFFAOYSA-N
MW336.74 g/mol
LogP3.64
Rot. Bonds2

About ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 113078697) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID113078697
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Nameethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C14H16ClF3N2O2/c1-2-22-13(21)20-7-5-19(6-8-20)12-9-10(14(16,17)18)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyACPOPAYOAZDFMB-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 113078697) is ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ACPOPAYOAZDFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-2-22-13(21)20-7-5-19(6-8-20)12-9-10(14(16,17)18)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 336.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 113078697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).