ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate

C13H16F3N3O2 — CID 86680506

IUPACethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(c2cccc(C(F)(F)F)n2)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)9-8-19(7-6-17-9)11-5-3-4-10(18-11)13(14,15)16/h3-5,9,17H,2,6-8H2,1H3
InChIKeyRBNWABWGNMRWQE-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.44
Rot. Bonds3

About ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate

ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate (PubChem CID 86680506) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
PubChem CID86680506
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(c2cccc(C(F)(F)F)n2)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)9-8-19(7-6-17-9)11-5-3-4-10(18-11)13(14,15)16/h3-5,9,17H,2,6-8H2,1H3
InChIKeyRBNWABWGNMRWQE-UHFFFAOYSA-N
XLogP1.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate (CID 86680506) is ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate is CCOC(=O)C1CN(c2cccc(C(F)(F)F)n2)CCN1.
What is the InChIKey of ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
The InChIKey is RBNWABWGNMRWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-12(20)9-8-19(7-6-17-9)11-5-3-4-10(18-11)13(14,15)16/h3-5,9,17H,2,6-8H2,1H3.
What are the key properties of ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate?
ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-2-carboxylate is sourced from PubChem (CID 86680506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).