2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H7F8N5 — CID 86612665

IUPAC2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H7F8N5/c12-9(13,14)2-1-8(3-20,4-21)5-24-6-22-7(23-24)10(15,16)11(17,18)19/h6H,1-2,5H2
InChIKeyLUCYLGNRYQHXJV-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.31
Rot. Bonds5

About 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612665) has the molecular formula C11H7F8N5 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612665
Molecular FormulaC11H7F8N5
Molecular Weight361.20 g/mol
Exact Mass361.06
IUPAC Name2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H7F8N5/c12-9(13,14)2-1-8(3-20,4-21)5-24-6-22-7(23-24)10(15,16)11(17,18)19/h6H,1-2,5H2
InChIKeyLUCYLGNRYQHXJV-UHFFFAOYSA-N
XLogP3.31
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile 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-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612665) is 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cnc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is LUCYLGNRYQHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F8N5/c12-9(13,14)2-1-8(3-20,4-21)5-24-6-22-7(23-24)10(15,16)11(17,18)19/h6H,1-2,5H2.
What are the key properties of 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 361.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).