1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C18H18FN3O3 — CID 1122214

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3/c19-15-6-2-4-8-17(15)20-9-11-21(12-10-20)18(23)13-14-5-1-3-7-16(14)22(24)25/h1-8H,9-13H2
InChIKeyPDGUMBZXXFOAOI-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 1122214) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID1122214
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3/c19-15-6-2-4-8-17(15)20-9-11-21(12-10-20)18(23)13-14-5-1-3-7-16(14)22(24)25/h1-8H,9-13H2
InChIKeyPDGUMBZXXFOAOI-UHFFFAOYSA-N
XLogP2.63
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.63
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

N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
4-Chloro-1-methyl-3-(2-nitro-phenyl)-1H-quinolin-2-one
CID 701941
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 710849
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
1-Benzoyl-4-(2-fluorophenyl)piperazine
CID 2261366
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
2-(4-Fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 797923
Ethyl 4-[2-(2-nitrophenyl)acetyl]piperazinecarboxylate
CID 951621
1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 1344401
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
2-(2-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 2181642

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 1122214) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is PDGUMBZXXFOAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-15-6-2-4-8-17(15)20-9-11-21(12-10-20)18(23)13-14-5-1-3-7-16(14)22(24)25/h1-8H,9-13H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 343.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 1122214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).