2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine

C12H15F3N4O2 — CID 133431499

IUPAC2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
SMILESCC1CN(c2ncccc2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-9-7-17(5-6-18(9)8-12(13,14)15)11-10(19(20)21)3-2-4-16-11/h2-4,9H,5-8H2,1H3
InChIKeyGSBNNMRMPSPPJE-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.06
Rot. Bonds3

About 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine

2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine (PubChem CID 133431499) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
PubChem CID133431499
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
SMILESCC1CN(c2ncccc2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-9-7-17(5-6-18(9)8-12(13,14)15)11-10(19(20)21)3-2-4-16-11/h2-4,9H,5-8H2,1H3
InChIKeyGSBNNMRMPSPPJE-UHFFFAOYSA-N
XLogP2.06
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.06
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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Related Compounds

5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
2-methyl-4-(3-methyl-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431429
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
3-[(3R)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 124591652
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
CID 133274264
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[3,2-b]pyridine
CID 133431582
4-(3-nitro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449807

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine (CID 133431499) is 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine is CC1CN(c2ncccc2[N+](=O)[O-])CCN1CC(F)(F)F.
What is the InChIKey of 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is GSBNNMRMPSPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-9-7-17(5-6-18(9)8-12(13,14)15)11-10(19(20)21)3-2-4-16-11/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine?
2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 304.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 133431499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).