1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine

C18H20FN3O2 — CID 2167993

IUPAC1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O2/c19-17-7-5-15(6-8-17)13-20-9-11-21(12-10-20)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-14H2
InChIKeyNDJTWGCJAJFMBF-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.05
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine

1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 2167993) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID2167993
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O2/c19-17-7-5-15(6-8-17)13-20-9-11-21(12-10-20)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-14H2
InChIKeyNDJTWGCJAJFMBF-UHFFFAOYSA-N
XLogP3.05
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.05
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-(4-Nitro-2-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 50925412
(4-Benzyl-piperazin-1-yl)-(2-nitro-benzylidene)-amine
CID 5342883
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
1-((3-Nitrophenyl)methyl)-4-(phenylmethyl)piperidine
CID 1377160
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
[4-(2-Fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
CID 934301
[4-(4-Fluorophenyl)piperazin-1-yl]-(4-nitrophenyl)methanethione
CID 934368

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine (CID 2167993) is 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is NDJTWGCJAJFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-17-7-5-15(6-8-17)13-20-9-11-21(12-10-20)14-16-3-1-2-4-18(16)22(23)24/h1-8H,9-14H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine?
1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine has a molecular weight of 329.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 2167993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).