2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde

C13H17F3N4O2 — CID 118256474

IUPAC2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde
SMILESNc1ccc(N2CCN(CC=O)CC2)nc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)9-22-12-10(17)1-2-11(18-12)20-5-3-19(4-6-20)7-8-21/h1-2,8H,3-7,9,17H2
InChIKeyYBZKNFCVRSBUFD-UHFFFAOYSA-N
MW318.30 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde

2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde (PubChem CID 118256474) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde
PubChem CID118256474
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde
SMILESNc1ccc(N2CCN(CC=O)CC2)nc1OCC(F)(F)F
InChIInChI=1S/C13H17F3N4O2/c14-13(15,16)9-22-12-10(17)1-2-11(18-12)20-5-3-19(4-6-20)7-8-21/h1-2,8H,3-7,9,17H2
InChIKeyYBZKNFCVRSBUFD-UHFFFAOYSA-N
XLogP0.93
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde (CID 118256474) is 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde is Nc1ccc(N2CCN(CC=O)CC2)nc1OCC(F)(F)F.
What is the InChIKey of 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde?
The InChIKey is YBZKNFCVRSBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c14-13(15,16)9-22-12-10(17)1-2-11(18-12)20-5-3-19(4-6-20)7-8-21/h1-2,8H,3-7,9,17H2.
What are the key properties of 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde?
2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde has a molecular weight of 318.30 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 118256474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).