1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine

C12H15F3N4O3 — CID 141419213

IUPAC1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O3/c1-17-4-6-18(7-5-17)10-3-2-9(19(20)21)11(16-10)22-8-12(13,14)15/h2-3H,4-8H2,1H3
InChIKeyPXTRXIQEFUQBTI-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.68
Rot. Bonds4

About 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine

1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine (PubChem CID 141419213) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine
PubChem CID141419213
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O3/c1-17-4-6-18(7-5-17)10-3-2-9(19(20)21)11(16-10)22-8-12(13,14)15/h2-3H,4-8H2,1H3
InChIKeyPXTRXIQEFUQBTI-UHFFFAOYSA-N
XLogP1.68
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine?
The IUPAC name of 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine (CID 141419213) is 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine?
The canonical SMILES for 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine is CN1CCN(c2ccc([N+](=O)[O-])c(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine?
The InChIKey is PXTRXIQEFUQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-17-4-6-18(7-5-17)10-3-2-9(19(20)21)11(16-10)22-8-12(13,14)15/h2-3H,4-8H2,1H3.
What are the key properties of 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine?
1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine has a molecular weight of 320.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazine is sourced from PubChem (CID 141419213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).