1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium

C12H15F3N3O2+ — CID 7069039

IUPAC1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N3O2/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20/h2-3,8H,4-7H2,1H3/p+1
InChIKeyTYTJRQMHDOGOIP-UHFFFAOYSA-O
MW290.26 g/mol
LogP0.95
Rot. Bonds2

About 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium

1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium (PubChem CID 7069039) has the molecular formula C12H15F3N3O2+ and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
PubChem CID7069039
Molecular FormulaC12H15F3N3O2+
Molecular Weight290.26 g/mol
Exact Mass290.11
IUPAC Name1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
SMILESC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14F3N3O2/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20/h2-3,8H,4-7H2,1H3/p+1
InChIKeyTYTJRQMHDOGOIP-UHFFFAOYSA-O
XLogP0.95
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.95
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-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmorpholine
CID 36730267
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium?
The IUPAC name of 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium (CID 7069039) is 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium.
What is the SMILES notation for 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium?
The canonical SMILES for 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium is C[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium?
The InChIKey is TYTJRQMHDOGOIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14F3N3O2/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20/h2-3,8H,4-7H2,1H3/p+1.
What are the key properties of 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium?
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium has a molecular weight of 290.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium is sourced from PubChem (CID 7069039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).