1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C15H16FN3O3 — CID 754118

IUPAC1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C15H16FN3O3/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2
InChIKeyCZXYSJYIXZQXRG-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 754118) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID754118
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C15H16FN3O3/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2
InChIKeyCZXYSJYIXZQXRG-UHFFFAOYSA-N
XLogP2.65
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
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

N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
(4-Benzylpiperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 726209
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
1-[(5-Nitro-2-furyl)methyl]-4-phenylpiperazine
CID 791226
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
1-(2,3-Dimethylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377281
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 3161426
1-(4-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 754268
5-Nitro-furan-2-carboxylic acid (4-piperidin-1-yl-phenyl)-amide
CID 774956
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
1-(2-Chlorophenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377199
ST009127
CID 2863914

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 754118) is 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is CZXYSJYIXZQXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2.
What are the key properties of 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 305.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 754118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).