tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate

C18H25F3N2O4 — CID 23447918

IUPACtert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(OCC(F)(F)F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)27-16(24)23-9-7-22(8-10-23)14-11-13(5-6-15(14)25-4)26-12-18(19,20)21/h5-6,11H,7-10,12H2,1-4H3
InChIKeyIKVPCUWMTWLEHP-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 23447918) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
PubChem CID23447918
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Nametert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(OCC(F)(F)F)cc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25F3N2O4/c1-17(2,3)27-16(24)23-9-7-22(8-10-23)14-11-13(5-6-15(14)25-4)26-12-18(19,20)21/h5-6,11H,7-10,12H2,1-4H3
InChIKeyIKVPCUWMTWLEHP-UHFFFAOYSA-N
XLogP3.69
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate (CID 23447918) is tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate is COc1ccc(OCC(F)(F)F)cc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is IKVPCUWMTWLEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-17(2,3)27-16(24)23-9-7-22(8-10-23)14-11-13(5-6-15(14)25-4)26-12-18(19,20)21/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-5-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 23447918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).