2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone

C13H16FN3O4 — CID 119472146

IUPAC2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
SMILESCC1CNCCN1C(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H16FN3O4/c1-9-7-15-4-5-16(9)13(18)8-21-10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyPNHVCNYSKYVLGM-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.93
Rot. Bonds4

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

2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone (PubChem CID 119472146) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
PubChem CID119472146
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
SMILESCC1CNCCN1C(=O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H16FN3O4/c1-9-7-15-4-5-16(9)13(18)8-21-10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyPNHVCNYSKYVLGM-UHFFFAOYSA-N
XLogP0.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472145
2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120730484
1-(2-methylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119471386
1-(2-methylpiperazin-1-yl)-2-(4-propoxyphenoxy)ethanone;hydrochloride
CID 119470131
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 94780655
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
N-[3-[2-(2-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119473001

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone (CID 119472146) is 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone is CC1CNCCN1C(=O)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone?
The InChIKey is PNHVCNYSKYVLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-9-7-15-4-5-16(9)13(18)8-21-10-2-3-12(17(19)20)11(14)6-10/h2-3,6,9,15H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone?
2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone has a molecular weight of 297.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitrophenoxy)-1-(2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119472146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).