1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

C18H19F3N3O2+ — CID 6961950

IUPAC1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-2-1-3-17(12-15)23-10-8-22(9-11-23)13-14-4-6-16(7-5-14)24(25)26/h1-7,12H,8-11,13H2/p+1
InChIKeyVPUAKYMPELBFHE-UHFFFAOYSA-O
MW366.36 g/mol
LogP2.52
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium

1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 6961950) has the molecular formula C18H19F3N3O2+ and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID6961950
Molecular FormulaC18H19F3N3O2+
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)15-2-1-3-17(12-15)23-10-8-22(9-11-23)13-14-4-6-16(7-5-14)24(25)26/h1-7,12H,8-11,13H2/p+1
InChIKeyVPUAKYMPELBFHE-UHFFFAOYSA-O
XLogP2.52
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
1-[(5-nitrofuran-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7060371
1-(naphthalen-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961989
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 11904585
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium (CID 6961950) is 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is O=[N+]([O-])c1ccc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is VPUAKYMPELBFHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)15-2-1-3-17(12-15)23-10-8-22(9-11-23)13-14-4-6-16(7-5-14)24(25)26/h1-7,12H,8-11,13H2/p+1.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium?
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 366.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 6961950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).