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

C18H14F5N3O4 — CID 3461803

IUPAC2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F5N3O4/c19-13-14(20)16(22)18(17(23)15(13)21)25-7-5-24(6-8-25)12(27)9-30-11-3-1-10(2-4-11)26(28)29/h1-4H,5-9H2
InChIKeyQTCJTFJHDBCCID-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.02
Rot. Bonds5

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

2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3461803) has the molecular formula C18H14F5N3O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
PubChem CID3461803
Molecular FormulaC18H14F5N3O4
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F5N3O4/c19-13-14(20)16(22)18(17(23)15(13)21)25-7-5-24(6-8-25)12(27)9-30-11-3-1-10(2-4-11)26(28)29/h1-4H,5-9H2
InChIKeyQTCJTFJHDBCCID-UHFFFAOYSA-N
XLogP3.02
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 3343520
4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
CID 4739754
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17310806

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone (CID 3461803) is 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is QTCJTFJHDBCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O4/c19-13-14(20)16(22)18(17(23)15(13)21)25-7-5-24(6-8-25)12(27)9-30-11-3-1-10(2-4-11)26(28)29/h1-4H,5-9H2.
What are the key properties of 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone?
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 431.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3461803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).