1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde

C13H16F3N3O2 — CID 170000716

IUPAC1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cncc(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-21-8-11-5-17-6-12(18-11)19-3-1-10(7-20)2-4-19/h5-7,10H,1-4,8-9H2
InChIKeyFOJNAHHACPAGDS-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.97
Rot. Bonds5

About 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde

1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde (PubChem CID 170000716) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
PubChem CID170000716
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cncc(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)9-21-8-11-5-17-6-12(18-11)19-3-1-10(7-20)2-4-19/h5-7,10H,1-4,8-9H2
InChIKeyFOJNAHHACPAGDS-UHFFFAOYSA-N
XLogP1.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde (CID 170000716) is 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2cncc(COCC(F)(F)F)n2)CC1.
What is the InChIKey of 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is FOJNAHHACPAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)9-21-8-11-5-17-6-12(18-11)19-3-1-10(7-20)2-4-19/h5-7,10H,1-4,8-9H2.
What are the key properties of 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 303.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170000716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).