2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile

C18H13F3N2O — CID 74221714

IUPAC2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)13-24-16-8-6-14(7-9-16)10-17(11-22,12-23)15-4-2-1-3-5-15/h1-9H,10,13H2
InChIKeyCITZOSRKTCNCJK-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.16
Rot. Bonds5

About 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile

2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile (PubChem CID 74221714) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile
PubChem CID74221714
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H13F3N2O/c19-18(20,21)13-24-16-8-6-14(7-9-16)10-17(11-22,12-23)15-4-2-1-3-5-15/h1-9H,10,13H2
InChIKeyCITZOSRKTCNCJK-UHFFFAOYSA-N
XLogP4.16
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]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-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile (CID 74221714) is 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile is N#CC(C#N)(Cc1ccc(OCC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile?
The InChIKey is CITZOSRKTCNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-18(20,21)13-24-16-8-6-14(7-9-16)10-17(11-22,12-23)15-4-2-1-3-5-15/h1-9H,10,13H2.
What are the key properties of 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile?
2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile has a molecular weight of 330.31 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 74221714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).