2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone

C19H17F5N2O2 — CID 3752689

IUPAC2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1
InChIInChI=1S/C19H17F5N2O2/c1-11-3-2-4-12(9-11)28-10-13(27)25-5-7-26(8-6-25)19-17(23)15(21)14(20)16(22)18(19)24/h2-4,9H,5-8,10H2,1H3
InChIKeyJPQGWYNTSQEDDM-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.42
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3752689) has the molecular formula C19H17F5N2O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
PubChem CID3752689
Molecular FormulaC19H17F5N2O2
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1
InChIInChI=1S/C19H17F5N2O2/c1-11-3-2-4-12(9-11)28-10-13(27)25-5-7-26(8-6-25)19-17(23)15(21)14(20)16(22)18(19)24/h2-4,9H,5-8,10H2,1H3
InChIKeyJPQGWYNTSQEDDM-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (CID 3752689) is 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is JPQGWYNTSQEDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O2/c1-11-3-2-4-12(9-11)28-10-13(27)25-5-7-26(8-6-25)19-17(23)15(21)14(20)16(22)18(19)24/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).