3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile

C20H12F3NO — CID 175917694

IUPAC3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)c(-c3cccc(F)c3)c2)c(F)c1
InChIInChI=1S/C20H12F3NO/c21-16-3-1-2-14(9-16)18-10-17(6-7-19(18)22)25-12-15-5-4-13(11-24)8-20(15)23/h1-10H,12H2
InChIKeyLZYLJNZILKNBKZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.22
Rot. Bonds4

About 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile

3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile (PubChem CID 175917694) has the molecular formula C20H12F3NO and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile
PubChem CID175917694
Molecular FormulaC20H12F3NO
Molecular Weight339.32 g/mol
Exact Mass339.09
IUPAC Name3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)c(-c3cccc(F)c3)c2)c(F)c1
InChIInChI=1S/C20H12F3NO/c21-16-3-1-2-14(9-16)18-10-17(6-7-19(18)22)25-12-15-5-4-13(11-24)8-20(15)23/h1-10H,12H2
InChIKeyLZYLJNZILKNBKZ-UHFFFAOYSA-N
XLogP5.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile 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 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile (CID 175917694) is 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(F)c(-c3cccc(F)c3)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile?
The InChIKey is LZYLJNZILKNBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO/c21-16-3-1-2-14(9-16)18-10-17(6-7-19(18)22)25-12-15-5-4-13(11-24)8-20(15)23/h1-10H,12H2.
What are the key properties of 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile?
3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile has a molecular weight of 339.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-fluoro-3-(3-fluorophenyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 175917694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).