2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H8F6N4 — CID 86612642

IUPAC2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)3-2-9(5-18,6-19)7-21-4-1-8(20-21)11(15,16)17/h1,4H,2-3,7H2
InChIKeyPHJNZPWGVAUNNP-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.28
Rot. Bonds4

About 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612642) has the molecular formula C11H8F6N4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612642
Molecular FormulaC11H8F6N4
Molecular Weight310.20 g/mol
Exact Mass310.07
IUPAC Name2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)3-2-9(5-18,6-19)7-21-4-1-8(20-21)11(15,16)17/h1,4H,2-3,7H2
InChIKeyPHJNZPWGVAUNNP-UHFFFAOYSA-N
XLogP3.28
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(trifluoromethyl)pyrazol-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-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612642) is 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is PHJNZPWGVAUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4/c12-10(13,14)3-2-9(5-18,6-19)7-21-4-1-8(20-21)11(15,16)17/h1,4H,2-3,7H2.
What are the key properties of 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 310.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).