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

C13H14F5N3O2 — CID 6736593

IUPAC2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H14F5N3O2/c14-10(15)8-23-12(22)21-5-3-20(4-6-21)11-2-1-9(7-19-11)13(16,17)18/h1-2,7,10H,3-6,8H2
InChIKeyMQBGKUOWHXMHEH-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.62
Rot. Bonds3

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

2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6736593) has the molecular formula C13H14F5N3O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6736593
Molecular FormulaC13H14F5N3O2
Molecular Weight339.26 g/mol
Exact Mass339.10
IUPAC Name2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C13H14F5N3O2/c14-10(15)8-23-12(22)21-5-3-20(4-6-21)11-2-1-9(7-19-11)13(16,17)18/h1-2,7,10H,3-6,8H2
InChIKeyMQBGKUOWHXMHEH-UHFFFAOYSA-N
XLogP2.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6736593) is 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is MQBGKUOWHXMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O2/c14-10(15)8-23-12(22)21-5-3-20(4-6-21)11-2-1-9(7-19-11)13(16,17)18/h1-2,7,10H,3-6,8H2.
What are the key properties of 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 339.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).