1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C16H16F3N3O3 — CID 2838362

IUPAC1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)12-2-1-3-13(10-12)21-8-6-20(7-9-21)11-14-4-5-15(25-14)22(23)24/h1-5,10H,6-9,11H2
InChIKeyXKGSJZNTSDZQPH-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.53
Rot. Bonds4

About 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 2838362) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID2838362
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)12-2-1-3-13(10-12)21-8-6-20(7-9-21)11-14-4-5-15(25-14)22(23)24/h1-5,10H,6-9,11H2
InChIKeyXKGSJZNTSDZQPH-UHFFFAOYSA-N
XLogP3.53
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 2838362) is 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XKGSJZNTSDZQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)12-2-1-3-13(10-12)21-8-6-20(7-9-21)11-14-4-5-15(25-14)22(23)24/h1-5,10H,6-9,11H2.
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 355.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2838362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).