(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone

C11H12FN3O3 — CID 86004677

IUPAC(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1
InChIInChI=1S/C11H12FN3O3/c12-9-7-8(1-2-10(9)15(17)18)11(16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKeyXLEZEUMGDGMJOP-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.78
Rot. Bonds2

About (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone

(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone (PubChem CID 86004677) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
PubChem CID86004677
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Name(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1
InChIInChI=1S/C11H12FN3O3/c12-9-7-8(1-2-10(9)15(17)18)11(16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKeyXLEZEUMGDGMJOP-UHFFFAOYSA-N
XLogP0.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
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'}

Analyze (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
(3-fluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62682000
4-(3-fluorobenzoyl)-N-(3-fluoro-4-nitrophenyl)piperazine-1-carboxamide;3-fluoro-4-nitrobenzoic acid;(3-fluorophenyl)-piperazin-1-ylmethanone
CID 161351635
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone?
The IUPAC name of (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone (CID 86004677) is (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone is O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CCNCC1.
What is the InChIKey of (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone?
The InChIKey is XLEZEUMGDGMJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3/c12-9-7-8(1-2-10(9)15(17)18)11(16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2.
What are the key properties of (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone?
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone has a molecular weight of 253.23 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 86004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).