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

C16H17F3N3O3+ — CID 7060371

IUPAC1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(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/p+1
InChIKeyXKGSJZNTSDZQPH-UHFFFAOYSA-O
MW356.32 g/mol
LogP2.11
Rot. Bonds4

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

1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 7060371) has the molecular formula C16H17F3N3O3+ and a molecular weight of 356.32 g/mol. Its IUPAC name is 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID7060371
Molecular FormulaC16H17F3N3O3+
Molecular Weight356.32 g/mol
Exact Mass356.12
IUPAC Name1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(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/p+1
InChIKeyXKGSJZNTSDZQPH-UHFFFAOYSA-O
XLogP2.11
TPSA63.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90512251
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904585
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 7060371) is 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is O=[N+]([O-])c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is XKGSJZNTSDZQPH-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 356.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 7060371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).