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

C17H17F3N4O2 — CID 17464294

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11H,7-10,12H2
InChIKeyYCTLYYCPUQMSLM-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.33
Rot. Bonds4

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

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine (PubChem CID 17464294) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine
PubChem CID17464294
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11H,7-10,12H2
InChIKeyYCTLYYCPUQMSLM-UHFFFAOYSA-N
XLogP3.33
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.33
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-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine (CID 17464294) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine?
The InChIKey is YCTLYYCPUQMSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)13-4-5-15(16(11-13)24(25)26)23-9-7-22(8-10-23)12-14-3-1-2-6-21-14/h1-6,11H,7-10,12H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine has a molecular weight of 366.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-2-ylmethyl)piperazine is sourced from PubChem (CID 17464294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).