1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride

C11H13ClF3N3O2 — CID 2771412

IUPAC1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2.ClH/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16;/h1-2,7,15H,3-6H2;1H
InChIKeyJCCCKZPLILRFOG-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.44
Rot. Bonds2

About 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride

1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride (PubChem CID 2771412) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride
PubChem CID2771412
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C11H12F3N3O2.ClH/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16;/h1-2,7,15H,3-6H2;1H
InChIKeyJCCCKZPLILRFOG-UHFFFAOYSA-N
XLogP2.44
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride (CID 2771412) is 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride?
The InChIKey is JCCCKZPLILRFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2.ClH/c12-11(13,14)9-7-8(17(18)19)1-2-10(9)16-5-3-15-4-6-16;/h1-2,7,15H,3-6H2;1H.
What are the key properties of 1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride?
1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine;hydrochloride has a molecular weight of 311.69 g/mol, XLogP of 2.44, 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)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 2771412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).