2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal

C13H16F3N3O — CID 175280167

IUPAC2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal
SMILESO=CC(CN1CCN(C(F)(F)F)CC1)c1ccccn1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)19-7-5-18(6-8-19)9-11(10-20)12-3-1-2-4-17-12/h1-4,10-11H,5-9H2
InChIKeyKNSJZJSZPAPPMG-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.50
Rot. Bonds4

About 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal

2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal (PubChem CID 175280167) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal
PubChem CID175280167
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal
SMILESO=CC(CN1CCN(C(F)(F)F)CC1)c1ccccn1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)19-7-5-18(6-8-19)9-11(10-20)12-3-1-2-4-17-12/h1-4,10-11H,5-9H2
InChIKeyKNSJZJSZPAPPMG-UHFFFAOYSA-N
XLogP1.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal?
The IUPAC name of 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal (CID 175280167) is 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal.
What is the SMILES notation for 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal?
The canonical SMILES for 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal is O=CC(CN1CCN(C(F)(F)F)CC1)c1ccccn1.
What is the InChIKey of 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal?
The InChIKey is KNSJZJSZPAPPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)19-7-5-18(6-8-19)9-11(10-20)12-3-1-2-4-17-12/h1-4,10-11H,5-9H2.
What are the key properties of 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal?
2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal has a molecular weight of 287.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-3-[4-(trifluoromethyl)piperazin-1-yl]propanal is sourced from PubChem (CID 175280167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).