1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone

C12H13ClFN3O3 — CID 142724024

IUPAC1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
SMILESO=C(CF)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C12H13ClFN3O3/c13-10-7-9(1-2-11(10)17(19)20)15-3-5-16(6-4-15)12(18)8-14/h1-2,7H,3-6,8H2
InChIKeyOKBGSOLMGQSXOL-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.87
Rot. Bonds3

About 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone

1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone (PubChem CID 142724024) has the molecular formula C12H13ClFN3O3 and a molecular weight of 301.71 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
PubChem CID142724024
Molecular FormulaC12H13ClFN3O3
Molecular Weight301.71 g/mol
Exact Mass301.06
IUPAC Name1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
SMILESO=C(CF)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C12H13ClFN3O3/c13-10-7-9(1-2-11(10)17(19)20)15-3-5-16(6-4-15)12(18)8-14/h1-2,7H,3-6,8H2
InChIKeyOKBGSOLMGQSXOL-UHFFFAOYSA-N
XLogP1.87
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 1291075
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
CID 4240508
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone (CID 142724024) is 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone is O=C(CF)N1CCN(c2ccc([N+](=O)[O-])c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone?
The InChIKey is OKBGSOLMGQSXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O3/c13-10-7-9(1-2-11(10)17(19)20)15-3-5-16(6-4-15)12(18)8-14/h1-2,7H,3-6,8H2.
What are the key properties of 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone?
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone has a molecular weight of 301.71 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 142724024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).