1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C13H11F7N2O — CID 537208

IUPAC1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C13H11F7N2O/c1-6(23)21-2-4-22(5-3-21)12-10(16)8(14)7(13(18,19)20)9(15)11(12)17/h2-5H2,1H3
InChIKeyJPJQBNMFUGXGFC-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.93
Rot. Bonds1

About 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 537208) has the molecular formula C13H11F7N2O and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID537208
Molecular FormulaC13H11F7N2O
Molecular Weight344.23 g/mol
Exact Mass344.08
IUPAC Name1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C13H11F7N2O/c1-6(23)21-2-4-22(5-3-21)12-10(16)8(14)7(13(18,19)20)9(15)11(12)17/h2-5H2,1H3
InChIKeyJPJQBNMFUGXGFC-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 537208) is 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is JPJQBNMFUGXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7N2O/c1-6(23)21-2-4-22(5-3-21)12-10(16)8(14)7(13(18,19)20)9(15)11(12)17/h2-5H2,1H3.
What are the key properties of 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 344.23 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 537208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).