3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine

C12H13F5N2 — CID 115565133

IUPAC3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine
SMILESCCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1
InChIInChI=1S/C12H13F5N2/c1-2-6-5-19(4-3-18-6)12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,2-5H2,1H3
InChIKeyKOECMFHOUHXAKT-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.57
Rot. Bonds2

About 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine

3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine (PubChem CID 115565133) has the molecular formula C12H13F5N2 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine.

Molecular Properties

Compound Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine
PubChem CID115565133
Molecular FormulaC12H13F5N2
Molecular Weight280.24 g/mol
Exact Mass280.10
IUPAC Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine
SMILESCCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1
InChIInChI=1S/C12H13F5N2/c1-2-6-5-19(4-3-18-6)12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,2-5H2,1H3
InChIKeyKOECMFHOUHXAKT-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine?
The IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine (CID 115565133) is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine.
What is the SMILES notation for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine?
The canonical SMILES for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine is CCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCN1.
What is the InChIKey of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine?
The InChIKey is KOECMFHOUHXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2/c1-2-6-5-19(4-3-18-6)12-10(16)8(14)7(13)9(15)11(12)17/h6,18H,2-5H2,1H3.
What are the key properties of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine?
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine has a molecular weight of 280.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)piperazine is sourced from PubChem (CID 115565133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).