4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde

C10H11F3N4O — CID 152777829

IUPAC4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)8-5-9(15-6-14-8)17-3-1-16(7-18)2-4-17/h5-7H,1-4H2
InChIKeyQSTDGXHOCZCFMP-UHFFFAOYSA-N
MW260.22 g/mol
LogP0.77
Rot. Bonds2

About 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 152777829) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID152777829
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C10H11F3N4O/c11-10(12,13)8-5-9(15-6-14-8)17-3-1-16(7-18)2-4-17/h5-7H,1-4H2
InChIKeyQSTDGXHOCZCFMP-UHFFFAOYSA-N
XLogP0.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 152777829) is 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is QSTDGXHOCZCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O/c11-10(12,13)8-5-9(15-6-14-8)17-3-1-16(7-18)2-4-17/h5-7H,1-4H2.
What are the key properties of 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 260.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 152777829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).