1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine

C11H12BrF3N4O2 — CID 62970230

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H12BrF3N4O2/c12-8-5-9(19(20)21)10(16-6-8)18-3-1-17(2-4-18)7-11(13,14)15/h5-6H,1-4,7H2
InChIKeyUTZUFTBJCNVTRQ-UHFFFAOYSA-N
MW369.14 g/mol
LogP2.44
Rot. Bonds3

About 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine

1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 62970230) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID62970230
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H12BrF3N4O2/c12-8-5-9(19(20)21)10(16-6-8)18-3-1-17(2-4-18)7-11(13,14)15/h5-6H,1-4,7H2
InChIKeyUTZUFTBJCNVTRQ-UHFFFAOYSA-N
XLogP2.44
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine (CID 62970230) is 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine is O=[N+]([O-])c1cc(Br)cnc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is UTZUFTBJCNVTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c12-8-5-9(19(20)21)10(16-6-8)18-3-1-17(2-4-18)7-11(13,14)15/h5-6H,1-4,7H2.
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine?
1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 369.14 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 62970230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).