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

C18H12F8N2O — CID 2932644

IUPAC(2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H12F8N2O/c19-12-11(13(20)15(22)16(23)14(12)21)17(29)28-6-4-27(5-7-28)10-3-1-2-9(8-10)18(24,25)26/h1-3,8H,4-7H2
InChIKeyJTOKJXBHSKFVCK-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.36
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 2932644) has the molecular formula C18H12F8N2O and a molecular weight of 424.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID2932644
Molecular FormulaC18H12F8N2O
Molecular Weight424.29 g/mol
Exact Mass424.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H12F8N2O/c19-12-11(13(20)15(22)16(23)14(12)21)17(29)28-6-4-27(5-7-28)10-3-1-2-9(8-10)18(24,25)26/h1-3,8H,4-7H2
InChIKeyJTOKJXBHSKFVCK-UHFFFAOYSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
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'}

Analyze (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 2932644) is (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is JTOKJXBHSKFVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8N2O/c19-12-11(13(20)15(22)16(23)14(12)21)17(29)28-6-4-27(5-7-28)10-3-1-2-9(8-10)18(24,25)26/h1-3,8H,4-7H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 424.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2932644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).