2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C21H23FN4O6 — CID 22264904

IUPAC2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O6/c1-14-11-24(15(2)10-23(14)12-16-3-5-17(22)6-4-16)21(27)13-32-20-9-18(25(28)29)7-8-19(20)26(30)31/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPUHQOIGSSMDKBI-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.14
Rot. Bonds7

About 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22264904) has the molecular formula C21H23FN4O6 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID22264904
Molecular FormulaC21H23FN4O6
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESCC1CN(C(=O)COc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O6/c1-14-11-24(15(2)10-23(14)12-16-3-5-17(22)6-4-16)21(27)13-32-20-9-18(25(28)29)7-8-19(20)26(30)31/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPUHQOIGSSMDKBI-UHFFFAOYSA-N
XLogP3.14
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22264904) is 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)COc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is PUHQOIGSSMDKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O6/c1-14-11-24(15(2)10-23(14)12-16-3-5-17(22)6-4-16)21(27)13-32-20-9-18(25(28)29)7-8-19(20)26(30)31/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 446.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dinitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).