1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine

C11H18F3N3O2 — CID 44558485

IUPAC1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine
SMILESO=[N+]([O-])C1CCC(N2CCNCC2)C(C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h8-10,15H,1-7H2
InChIKeyOYXFBNBZBLZBJI-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.27
Rot. Bonds2

About 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine

1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine (PubChem CID 44558485) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine
PubChem CID44558485
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine
SMILESO=[N+]([O-])C1CCC(N2CCNCC2)C(C(F)(F)F)C1
InChIInChI=1S/C11H18F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h8-10,15H,1-7H2
InChIKeyOYXFBNBZBLZBJI-UHFFFAOYSA-N
XLogP1.27
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine (CID 44558485) is 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine is O=[N+]([O-])C1CCC(N2CCNCC2)C(C(F)(F)F)C1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine?
The InChIKey is OYXFBNBZBLZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16/h8-10,15H,1-7H2.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine?
1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine has a molecular weight of 281.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine is sourced from PubChem (CID 44558485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).