2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline

C13H10F5N3 — CID 167903059

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)c1ccccc1NCc1cnccn1
InChIInChI=1S/C13H10F5N3/c14-12(15,13(16,17)18)10-3-1-2-4-11(10)21-8-9-7-19-5-6-20-9/h1-7,21H,8H2
InChIKeyPHJMWXNZFGDJRV-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.74
Rot. Bonds4

About 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline

2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline (PubChem CID 167903059) has the molecular formula C13H10F5N3 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline
PubChem CID167903059
Molecular FormulaC13H10F5N3
Molecular Weight303.23 g/mol
Exact Mass303.08
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline
SMILESFC(F)(F)C(F)(F)c1ccccc1NCc1cnccn1
InChIInChI=1S/C13H10F5N3/c14-12(15,13(16,17)18)10-3-1-2-4-11(10)21-8-9-7-19-5-6-20-9/h1-7,21H,8H2
InChIKeyPHJMWXNZFGDJRV-UHFFFAOYSA-N
XLogP3.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline 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 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline (CID 167903059) is 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline is FC(F)(F)C(F)(F)c1ccccc1NCc1cnccn1.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline?
The InChIKey is PHJMWXNZFGDJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N3/c14-12(15,13(16,17)18)10-3-1-2-4-11(10)21-8-9-7-19-5-6-20-9/h1-7,21H,8H2.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline?
2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline has a molecular weight of 303.23 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-N-(pyrazin-2-ylmethyl)aniline is sourced from PubChem (CID 167903059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).