1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C18H15F6N3O2 — CID 50925412

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3O2/c19-17(20,21)12-2-1-3-13(10-12)25-6-8-26(9-7-25)16-5-4-14(27(28)29)11-15(16)18(22,23)24/h1-5,10-11H,6-9H2
InChIKeyBIMRRHJIGBDAAY-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.96
Rot. Bonds3

About 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 50925412) has the molecular formula C18H15F6N3O2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID50925412
Molecular FormulaC18H15F6N3O2
Molecular Weight419.33 g/mol
Exact Mass419.11
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F6N3O2/c19-17(20,21)12-2-1-3-13(10-12)25-6-8-26(9-7-25)16-5-4-14(27(28)29)11-15(16)18(22,23)24/h1-5,10-11H,6-9H2
InChIKeyBIMRRHJIGBDAAY-UHFFFAOYSA-N
XLogP4.96
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 50925412) is 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is BIMRRHJIGBDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2/c19-17(20,21)12-2-1-3-13(10-12)25-6-8-26(9-7-25)16-5-4-14(27(28)29)11-15(16)18(22,23)24/h1-5,10-11H,6-9H2.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 419.33 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 50925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).