3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile

C21H11F3N2O2 — CID 15667728

IUPAC3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)c1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)18-10-9-16(11-20(18)27-15-6-2-1-3-7-15)28-19-8-4-5-14(12-25)17(19)13-26/h1-11H
InChIKeyCPDAWYKVHYCWGU-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.03
Rot. Bonds4

About 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile

3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 15667728) has the molecular formula C21H11F3N2O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID15667728
Molecular FormulaC21H11F3N2O2
Molecular Weight380.33 g/mol
Exact Mass380.08
IUPAC Name3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)c1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)18-10-9-16(11-20(18)27-15-6-2-1-3-7-15)28-19-8-4-5-14(12-25)17(19)13-26/h1-11H
InChIKeyCPDAWYKVHYCWGU-UHFFFAOYSA-N
XLogP6.03
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate
CID 10479060
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567
4-(o-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 11608821
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile
CID 11609033
2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565104
2-Methoxy-4-(p-tolyloxy)benzonitrile
CID 44565150
4-(m-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 43320723
4-(p-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(Naphthalen-2-yloxy)-phthalonitrile
CID 746636
4-(2,6-Dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11594953
4-(Biphenyl-2-yloxy)-2-(trifluoromethyl)benzonitrile
CID 11602515

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (CID 15667728) is 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)c1C#N.
What is the InChIKey of 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is CPDAWYKVHYCWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O2/c22-21(23,24)18-10-9-16(11-20(18)27-15-6-2-1-3-7-15)28-19-8-4-5-14(12-25)17(19)13-26/h1-11H.
What are the key properties of 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 380.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15667728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).