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

C16H15F3N4O2 — CID 9311029

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-4-5-13(14(11-12)23(24)25)21-7-9-22(10-8-21)15-3-1-2-6-20-15/h1-6,11H,7-10H2
InChIKeyKTLHJULTBVEOMM-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.34
Rot. Bonds3

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

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine (PubChem CID 9311029) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine
PubChem CID9311029
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H15F3N4O2/c17-16(18,19)12-4-5-13(14(11-12)23(24)25)21-7-9-22(10-8-21)15-3-1-2-6-20-15/h1-6,11H,7-10H2
InChIKeyKTLHJULTBVEOMM-UHFFFAOYSA-N
XLogP3.34
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.34
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-ylpiperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine (CID 9311029) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine?
The InChIKey is KTLHJULTBVEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-16(18,19)12-4-5-13(14(11-12)23(24)25)21-7-9-22(10-8-21)15-3-1-2-6-20-15/h1-6,11H,7-10H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-pyridin-2-ylpiperazine has a molecular weight of 352.32 g/mol, XLogP of 3.34, 3 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-ylpiperazine is sourced from PubChem (CID 9311029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).