2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

C17H17FN4O4 — CID 120730484

IUPAC2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H17FN4O4/c18-14-8-13(3-4-15(14)22(24)25)26-11-17(23)21-7-6-20-10-16(21)12-2-1-5-19-9-12/h1-5,8-9,16,20H,6-7,10-11H2
InChIKeyPDKPACLLBPKNMR-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.68
Rot. Bonds5

About 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (PubChem CID 120730484) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
PubChem CID120730484
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H17FN4O4/c18-14-8-13(3-4-15(14)22(24)25)26-11-17(23)21-7-6-20-10-16(21)12-2-1-5-19-9-12/h1-5,8-9,16,20H,6-7,10-11H2
InChIKeyPDKPACLLBPKNMR-UHFFFAOYSA-N
XLogP1.68
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732560
2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472146
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (CID 120730484) is 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is O=C(COc1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The InChIKey is PDKPACLLBPKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c18-14-8-13(3-4-15(14)22(24)25)26-11-17(23)21-7-6-20-10-16(21)12-2-1-5-19-9-12/h1-5,8-9,16,20H,6-7,10-11H2.
What are the key properties of 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone has a molecular weight of 360.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120730484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).