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

C13H16F3N3O2 — CID 2928555

IUPACethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)19-7-5-18(6-8-19)11-4-3-10(9-17-11)13(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyRVSGECXGLRPPLT-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.38
Rot. Bonds2

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

ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 2928555) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID2928555
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)19-7-5-18(6-8-19)11-4-3-10(9-17-11)13(14,15)16/h3-4,9H,2,5-8H2,1H3
InChIKeyRVSGECXGLRPPLT-UHFFFAOYSA-N
XLogP2.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 2928555) is ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RVSGECXGLRPPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-12(20)19-7-5-18(6-8-19)11-4-3-10(9-17-11)13(14,15)16/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 2928555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).