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

C11H12F3N3O2 — CID 2771407

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
InChIKeyYOBUPGXTLFRIJD-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.02
Rot. Bonds2

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

1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 2771407) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID2771407
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
InChIKeyYOBUPGXTLFRIJD-UHFFFAOYSA-N
XLogP2.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.02
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-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 2771407) is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is YOBUPGXTLFRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 275.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2771407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).